Benzo[g,h,i]perylene (C22H12)

General Molecule Info

Charge: -1

Inchi:1S/C22H12/c1-3-13-7-9-15-11-12-16-10-8-14-4-2-6-18-17(5-1)19(13)21(15)22(16)20(14)18/h1-12H/q-1

Electronic States

Energy
(eV)
-843.92758

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

Symmetry Elements
E C2(z) sigmav(xz) sigmav(yz)

Rotational Constants
a
(cm-1)
0.01471 b
(cm-1)
0.01120 c
(cm-1)
0.00636

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.46112

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
72.09000

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
88.34300

IR Intesity
(km/mol)
2.17900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.22700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
130.70200

IR Intesity
(km/mol)
11.27500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.51700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
184.21300

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
194.20800

IR Intesity
(km/mol)
3.99000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.30700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
270.31800

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
281.19100

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
293.36300

IR Intesity
(km/mol)
1.33600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.17800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
294.11500

IR Intesity
(km/mol)
1.48500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.18700

Frequency
(cm-1)
374.50000

IR Intesity
(km/mol)
12.81200

Eigenvectors

Diff mu X
(Debye)
0.55100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
401.35600

IR Intesity
(km/mol)
0.89800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14600

Frequency
(cm-1)
415.92700

IR Intesity
(km/mol)
0.59500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
420.70900

IR Intesity
(km/mol)
0.34500

Eigenvectors

Diff mu X
(Debye)
-0.09000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
440.00900

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
463.88600

IR Intesity
(km/mol)
1.24200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17100

Frequency
(cm-1)
492.47000

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
495.49400

IR Intesity
(km/mol)
4.53400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.32800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
496.01200

IR Intesity
(km/mol)
0.85700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14200

Frequency
(cm-1)
539.21800

IR Intesity
(km/mol)
6.57400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.39400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
545.80600

IR Intesity
(km/mol)
5.45700

Eigenvectors

Diff mu X
(Debye)
-0.35900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
549.64200

IR Intesity
(km/mol)
0.88100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14400

Frequency
(cm-1)
572.86100

IR Intesity
(km/mol)
0.47100

Eigenvectors

Diff mu X
(Debye)
-0.10600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
602.26900

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
645.67200

IR Intesity
(km/mol)
0.41100

Eigenvectors

Diff mu X
(Debye)
-0.09900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
649.10400

IR Intesity
(km/mol)
27.76500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.81100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
650.51400

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
704.13900

IR Intesity
(km/mol)
0.06000

Eigenvectors

Diff mu X
(Debye)
0.03800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
731.24300

IR Intesity
(km/mol)
14.56000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.58700

Frequency
(cm-1)
734.77600

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
753.93700

IR Intesity
(km/mol)
18.62100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.66400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
784.54600

IR Intesity
(km/mol)
28.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81500

Frequency
(cm-1)
801.40700

IR Intesity
(km/mol)
0.15000

Eigenvectors

Diff mu X
(Debye)
0.06000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
803.42200

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
820.61200

IR Intesity
(km/mol)
28.83200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.82600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
834.12800

IR Intesity
(km/mol)
35.69000

Eigenvectors

Diff mu X
(Debye)
0.91900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
846.61500

IR Intesity
(km/mol)
11.08900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.51200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
856.45700

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
903.14900

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
925.57000

IR Intesity
(km/mol)
116.89100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.66300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
944.50900

IR Intesity
(km/mol)
42.92800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.00800

Frequency
(cm-1)
982.39200

IR Intesity
(km/mol)
1.66000

Eigenvectors

Diff mu X
(Debye)
-0.19800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
996.48300

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1002.66400

IR Intesity
(km/mol)
9.83600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.48200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1034.55800

IR Intesity
(km/mol)
0.54200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11300

Frequency
(cm-1)
1040.62000

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1050.50600

IR Intesity
(km/mol)
0.39700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1060.21100

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1061.77800

IR Intesity
(km/mol)
4.26100

Eigenvectors

Diff mu X
(Debye)
-0.31800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1071.29000

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1071.86200

IR Intesity
(km/mol)
0.64300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.12300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1120.67900

IR Intesity
(km/mol)
3.73300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.29700

Frequency
(cm-1)
1132.00400

IR Intesity
(km/mol)
0.01800

Eigenvectors

Diff mu X
(Debye)
0.02100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1180.56400

IR Intesity
(km/mol)
19.09600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.67200

Frequency
(cm-1)
1184.80100

IR Intesity
(km/mol)
112.35500

Eigenvectors

Diff mu X
(Debye)
-1.63100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.54700

IR Intesity
(km/mol)
31.67300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.86600

Frequency
(cm-1)
1216.42500

IR Intesity
(km/mol)
10.63800

Eigenvectors

Diff mu X
(Debye)
0.50200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1257.75800

IR Intesity
(km/mol)
25.21900

Eigenvectors

Diff mu X
(Debye)
-0.77300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1272.18500

IR Intesity
(km/mol)
31.26100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.86000

Frequency
(cm-1)
1278.56000

IR Intesity
(km/mol)
16.19200

Eigenvectors

Diff mu X
(Debye)
-0.61900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1284.42700

IR Intesity
(km/mol)
81.07500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.38500

Frequency
(cm-1)
1289.91300

IR Intesity
(km/mol)
1.64800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19700

Frequency
(cm-1)
1299.28200

IR Intesity
(km/mol)
12.01100

Eigenvectors

Diff mu X
(Debye)
0.53300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1304.20900

IR Intesity
(km/mol)
2.36800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.23700

Frequency
(cm-1)
1385.30300

IR Intesity
(km/mol)
126.61400

Eigenvectors

Diff mu X
(Debye)
-0.00400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.73100

Frequency
(cm-1)
1385.69200

IR Intesity
(km/mol)
303.60500

Eigenvectors

Diff mu X
(Debye)
-2.68100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00300

Frequency
(cm-1)
1398.60500

IR Intesity
(km/mol)
18.18600

Eigenvectors

Diff mu X
(Debye)
0.65600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1410.72000

IR Intesity
(km/mol)
51.30400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.10200

Frequency
(cm-1)
1432.34200

IR Intesity
(km/mol)
8.23400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.44100

Frequency
(cm-1)
1449.44100

IR Intesity
(km/mol)
55.11200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.14200

Frequency
(cm-1)
1449.80500

IR Intesity
(km/mol)
389.39400

Eigenvectors

Diff mu X
(Debye)
3.03600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1477.33800

IR Intesity
(km/mol)
7.63600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.42500

Frequency
(cm-1)
1484.48300

IR Intesity
(km/mol)
0.59900

Eigenvectors

Diff mu X
(Debye)
0.11900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1488.78600

IR Intesity
(km/mol)
3.38600

Eigenvectors

Diff mu X
(Debye)
-0.28300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1516.93900

IR Intesity
(km/mol)
10.26200

Eigenvectors

Diff mu X
(Debye)
-0.49300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1526.29000

IR Intesity
(km/mol)
107.08600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.59200

Frequency
(cm-1)
1543.71100

IR Intesity
(km/mol)
6.27200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.38500

Frequency
(cm-1)
1553.65600

IR Intesity
(km/mol)
195.46200

Eigenvectors

Diff mu X
(Debye)
-2.15100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1554.41900

IR Intesity
(km/mol)
0.00500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.01100

Frequency
(cm-1)
1559.70400

IR Intesity
(km/mol)
20.67900

Eigenvectors

Diff mu X
(Debye)
0.70000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1603.41100

IR Intesity
(km/mol)
69.51000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.28300

Frequency
(cm-1)
1607.36600

IR Intesity
(km/mol)
15.07700

Eigenvectors

Diff mu X
(Debye)
0.59700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1623.26900

IR Intesity
(km/mol)
589.75400

Eigenvectors

Diff mu X
(Debye)
-3.73600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1641.66700

IR Intesity
(km/mol)
6.16000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38200

Frequency
(cm-1)
1677.26700

IR Intesity
(km/mol)
4.57900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32900

Frequency
(cm-1)
3215.20300

IR Intesity
(km/mol)
0.06100

Eigenvectors

Diff mu X
(Debye)
0.03800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00100

Frequency
(cm-1)
3215.21400

IR Intesity
(km/mol)
0.21400

Eigenvectors

Diff mu X
(Debye)
0.00100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07100

Frequency
(cm-1)
3217.76100

IR Intesity
(km/mol)
5.94800

Eigenvectors

Diff mu X
(Debye)
0.37500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.81200

IR Intesity
(km/mol)
0.05300

Eigenvectors

Diff mu X
(Debye)
0.00100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03500

Frequency
(cm-1)
3221.10100

IR Intesity
(km/mol)
0.80300

Eigenvectors

Diff mu X
(Debye)
0.13800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3231.44200

IR Intesity
(km/mol)
1.03000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15600

Frequency
(cm-1)
3231.82500

IR Intesity
(km/mol)
6.61900

Eigenvectors

Diff mu X
(Debye)
0.39600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3235.86200

IR Intesity
(km/mol)
1.91200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21300

Frequency
(cm-1)
3236.33600

IR Intesity
(km/mol)
2.39800

Eigenvectors

Diff mu X
(Debye)
-0.23800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3242.44900

IR Intesity
(km/mol)
3.66600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29500

Frequency
(cm-1)
3249.88700

IR Intesity
(km/mol)
1.05400

Eigenvectors

Diff mu X
(Debye)
-0.15800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3263.57000

IR Intesity
(km/mol)
0.91900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14700
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Theoretical spectral database of polycyclic aromatic hydrocarbons