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

General Molecule Info

Charge: 2

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+2

Electronic States

Energy
(eV)
-844.31798

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - NONE

Element
and
Basis Sets
4-31g

Symmetry Group
C2v

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

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
69.94300

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)
102.65100

IR Intesity
(km/mol)
1.19100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.16800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
144.69100

IR Intesity
(km/mol)
12.10200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.53500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
199.84300

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)
211.51700

IR Intesity
(km/mol)
3.87200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.30300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
293.28500

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)
296.04400

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)
304.03500

IR Intesity
(km/mol)
1.24600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17200

Frequency
(cm-1)
309.20300

IR Intesity
(km/mol)
0.38600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.09600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
373.73700

IR Intesity
(km/mol)
2.03500

Eigenvectors

Diff mu X
(Debye)
0.21900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
402.48300

IR Intesity
(km/mol)
0.56500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11600

Frequency
(cm-1)
431.66900

IR Intesity
(km/mol)
0.16100

Eigenvectors

Diff mu X
(Debye)
0.06200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
439.51800

IR Intesity
(km/mol)
0.07700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
463.84700

IR Intesity
(km/mol)
1.12700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.16300

Frequency
(cm-1)
469.39500

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)
500.93000

IR Intesity
(km/mol)
1.11500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.16200

Frequency
(cm-1)
531.29900

IR Intesity
(km/mol)
0.03200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.02800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
536.70700

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)
550.86200

IR Intesity
(km/mol)
1.40700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18200

Frequency
(cm-1)
551.19400

IR Intesity
(km/mol)
1.09800

Eigenvectors

Diff mu X
(Debye)
-0.16100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
560.66300

IR Intesity
(km/mol)
16.33600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.62200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
585.69100

IR Intesity
(km/mol)
2.89500

Eigenvectors

Diff mu X
(Debye)
-0.26200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
608.93100

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)
653.94100

IR Intesity
(km/mol)
0.33700

Eigenvectors

Diff mu X
(Debye)
-0.08900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
668.87000

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)
670.75500

IR Intesity
(km/mol)
23.60900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.74700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
708.15200

IR Intesity
(km/mol)
0.06100

Eigenvectors

Diff mu X
(Debye)
0.03800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
734.36100

IR Intesity
(km/mol)
6.58300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.39500

Frequency
(cm-1)
744.30400

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)
778.53800

IR Intesity
(km/mol)
26.78000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.79600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
798.54700

IR Intesity
(km/mol)
16.05600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.61600

Frequency
(cm-1)
808.47000

IR Intesity
(km/mol)
0.42500

Eigenvectors

Diff mu X
(Debye)
-0.10000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.97900

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)
824.26600

IR Intesity
(km/mol)
34.91300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.90900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
840.06700

IR Intesity
(km/mol)
13.71600

Eigenvectors

Diff mu X
(Debye)
0.57000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
855.78200

IR Intesity
(km/mol)
20.31600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.69300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
857.08600

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)
892.25200

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)
915.76700

IR Intesity
(km/mol)
161.41200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.95400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
954.07800

IR Intesity
(km/mol)
26.54400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.79300

Frequency
(cm-1)
967.96000

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)
976.97400

IR Intesity
(km/mol)
23.19100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.74100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
987.82200

IR Intesity
(km/mol)
0.08400

Eigenvectors

Diff mu X
(Debye)
-0.04500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1025.97600

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)
1030.97300

IR Intesity
(km/mol)
1.20900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16900

Frequency
(cm-1)
1035.78100

IR Intesity
(km/mol)
0.13500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.05700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1044.27700

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)
1052.04300

IR Intesity
(km/mol)
0.02200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.02300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1052.24800

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)
1074.65800

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1123.14700

IR Intesity
(km/mol)
0.51900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11100

Frequency
(cm-1)
1137.17800

IR Intesity
(km/mol)
0.46600

Eigenvectors

Diff mu X
(Debye)
-0.10500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1180.89900

IR Intesity
(km/mol)
30.52600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.85000

Frequency
(cm-1)
1202.30900

IR Intesity
(km/mol)
7.25000

Eigenvectors

Diff mu X
(Debye)
0.41400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1204.88800

IR Intesity
(km/mol)
0.06400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03900

Frequency
(cm-1)
1213.25600

IR Intesity
(km/mol)
1.82400

Eigenvectors

Diff mu X
(Debye)
0.20800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1260.89100

IR Intesity
(km/mol)
21.33600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.71100

Frequency
(cm-1)
1272.89500

IR Intesity
(km/mol)
1.69100

Eigenvectors

Diff mu X
(Debye)
-0.20000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1277.53000

IR Intesity
(km/mol)
28.52900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.82200

Frequency
(cm-1)
1287.39000

IR Intesity
(km/mol)
25.90900

Eigenvectors

Diff mu X
(Debye)
0.78300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1291.15900

IR Intesity
(km/mol)
32.44400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.87600

Frequency
(cm-1)
1308.07300

IR Intesity
(km/mol)
0.01400

Eigenvectors

Diff mu X
(Debye)
-0.01800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1323.07800

IR Intesity
(km/mol)
0.30600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08500

Frequency
(cm-1)
1376.03700

IR Intesity
(km/mol)
86.09700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.42700

Frequency
(cm-1)
1394.70700

IR Intesity
(km/mol)
7.58400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.42400

Frequency
(cm-1)
1395.03800

IR Intesity
(km/mol)
122.62100

Eigenvectors

Diff mu X
(Debye)
1.70400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1400.03400

IR Intesity
(km/mol)
6.78300

Eigenvectors

Diff mu X
(Debye)
0.40100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1434.65700

IR Intesity
(km/mol)
18.90600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.66900

Frequency
(cm-1)
1446.31100

IR Intesity
(km/mol)
18.48100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.66100

Frequency
(cm-1)
1452.88200

IR Intesity
(km/mol)
109.24100

Eigenvectors

Diff mu X
(Debye)
1.60800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1474.40600

IR Intesity
(km/mol)
6.99900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40700

Frequency
(cm-1)
1474.45700

IR Intesity
(km/mol)
1.08700

Eigenvectors

Diff mu X
(Debye)
-0.16000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1494.05800

IR Intesity
(km/mol)
0.61100

Eigenvectors

Diff mu X
(Debye)
0.12000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1511.51500

IR Intesity
(km/mol)
0.35900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09200

Frequency
(cm-1)
1532.88900

IR Intesity
(km/mol)
2.32800

Eigenvectors

Diff mu X
(Debye)
-0.23500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1540.20700

IR Intesity
(km/mol)
2.13000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.22500

Frequency
(cm-1)
1549.02800

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00800

Frequency
(cm-1)
1570.77200

IR Intesity
(km/mol)
14.96500

Eigenvectors

Diff mu X
(Debye)
0.59500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1596.02400

IR Intesity
(km/mol)
32.87800

Eigenvectors

Diff mu X
(Debye)
0.88200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1612.61300

IR Intesity
(km/mol)
24.25700

Eigenvectors

Diff mu X
(Debye)
-0.75800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1612.96100

IR Intesity
(km/mol)
8.87100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45800

Frequency
(cm-1)
1626.04200

IR Intesity
(km/mol)
350.91300

Eigenvectors

Diff mu X
(Debye)
2.88200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1655.10300

IR Intesity
(km/mol)
0.31400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08600

Frequency
(cm-1)
1668.30600

IR Intesity
(km/mol)
0.47500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10600

Frequency
(cm-1)
3196.06200

IR Intesity
(km/mol)
2.03700

Eigenvectors

Diff mu X
(Debye)
0.22000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3202.65500

IR Intesity
(km/mol)
4.79600

Eigenvectors

Diff mu X
(Debye)
-0.33700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3203.73800

IR Intesity
(km/mol)
8.97300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.46100

Frequency
(cm-1)
3208.24300

IR Intesity
(km/mol)
0.00300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.00800

Frequency
(cm-1)
3208.82500

IR Intesity
(km/mol)
3.25800

Eigenvectors

Diff mu X
(Debye)
-0.27800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.19800

IR Intesity
(km/mol)
5.91600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.37400

Frequency
(cm-1)
3225.13400

IR Intesity
(km/mol)
1.17700

Eigenvectors

Diff mu X
(Debye)
0.16700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3225.72500

IR Intesity
(km/mol)
9.28000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.46900

Frequency
(cm-1)
3230.31100

IR Intesity
(km/mol)
0.93900

Eigenvectors

Diff mu X
(Debye)
0.14900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3233.47400

IR Intesity
(km/mol)
2.83600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25900

Frequency
(cm-1)
3243.02500

IR Intesity
(km/mol)
5.19000

Eigenvectors

Diff mu X
(Debye)
0.35000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3248.61900

IR Intesity
(km/mol)
2.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21900
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Theoretical spectral database of polycyclic aromatic hydrocarbons