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)
-844.55947

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)
0.01492 b
(cm-1)
0.01107 c
(cm-1)
0.00636

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.02343

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
61.06600

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)
97.74200

IR Intesity
(km/mol)
0.25200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.07700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
136.28000

IR Intesity
(km/mol)
3.27300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.27800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
186.17000

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)
209.18500

IR Intesity
(km/mol)
1.91700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.21300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
286.40600

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)
298.35300

IR Intesity
(km/mol)
0.50000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10900

Frequency
(cm-1)
303.17000

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)
305.02000

IR Intesity
(km/mol)
0.01400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.01800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
378.42300

IR Intesity
(km/mol)
0.11200

Eigenvectors

Diff mu X
(Debye)
0.05200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
400.23800

IR Intesity
(km/mol)
0.08900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04600

Frequency
(cm-1)
427.15100

IR Intesity
(km/mol)
2.35000

Eigenvectors

Diff mu X
(Debye)
0.23600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
442.69800

IR Intesity
(km/mol)
0.05800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
469.55200

IR Intesity
(km/mol)
0.92000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14800

Frequency
(cm-1)
472.55900

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)
502.54100

IR Intesity
(km/mol)
0.14900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.05900

Frequency
(cm-1)
536.62100

IR Intesity
(km/mol)
4.63400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.33100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
552.10400

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)
555.25300

IR Intesity
(km/mol)
0.09200

Eigenvectors

Diff mu X
(Debye)
-0.04700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
560.07100

IR Intesity
(km/mol)
0.44700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10300

Frequency
(cm-1)
567.18700

IR Intesity
(km/mol)
6.77500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.40000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
590.90000

IR Intesity
(km/mol)
1.92100

Eigenvectors

Diff mu X
(Debye)
-0.21300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
599.95800

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)
659.72900

IR Intesity
(km/mol)
0.04800

Eigenvectors

Diff mu X
(Debye)
0.03400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
675.42700

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)
677.51600

IR Intesity
(km/mol)
9.22500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.46700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
707.72400

IR Intesity
(km/mol)
0.31000

Eigenvectors

Diff mu X
(Debye)
-0.08600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
745.12100

IR Intesity
(km/mol)
0.28500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08200

Frequency
(cm-1)
745.20400

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)
789.49600

IR Intesity
(km/mol)
32.45900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.87600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
796.09800

IR Intesity
(km/mol)
1.85300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.20900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
801.29100

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)
808.68600

IR Intesity
(km/mol)
2.93900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26400

Frequency
(cm-1)
813.12700

IR Intesity
(km/mol)
4.39300

Eigenvectors

Diff mu X
(Debye)
0.32200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
835.73900

IR Intesity
(km/mol)
0.23900

Eigenvectors

Diff mu X
(Debye)
-0.07500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
844.83600

IR Intesity
(km/mol)
28.32700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.81900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
849.34800

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)
870.49700

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)
888.66800

IR Intesity
(km/mol)
106.99400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.59100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
932.46700

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)
941.92700

IR Intesity
(km/mol)
6.45000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.39100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
960.53300

IR Intesity
(km/mol)
0.04100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.03100

Frequency
(cm-1)
986.32400

IR Intesity
(km/mol)
1.20700

Eigenvectors

Diff mu X
(Debye)
-0.16900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
997.90100

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)
1010.73500

IR Intesity
(km/mol)
0.55000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1012.13500

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)
1021.83200

IR Intesity
(km/mol)
0.98000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.15200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1022.23100

IR Intesity
(km/mol)
0.15600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06100

Frequency
(cm-1)
1022.72300

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)
1082.88800

IR Intesity
(km/mol)
1.44000

Eigenvectors

Diff mu X
(Debye)
0.18500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1128.94500

IR Intesity
(km/mol)
1.35600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17900

Frequency
(cm-1)
1139.45400

IR Intesity
(km/mol)
1.23300

Eigenvectors

Diff mu X
(Debye)
-0.17100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1186.58400

IR Intesity
(km/mol)
5.25000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.35300

Frequency
(cm-1)
1202.78500

IR Intesity
(km/mol)
3.73100

Eigenvectors

Diff mu X
(Debye)
-0.29700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1214.88500

IR Intesity
(km/mol)
0.39300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09600

Frequency
(cm-1)
1222.12500

IR Intesity
(km/mol)
1.18200

Eigenvectors

Diff mu X
(Debye)
0.16700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1247.52600

IR Intesity
(km/mol)
0.14200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.05800

Frequency
(cm-1)
1255.38800

IR Intesity
(km/mol)
1.57300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19300

Frequency
(cm-1)
1259.22000

IR Intesity
(km/mol)
1.97400

Eigenvectors

Diff mu X
(Debye)
0.21600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1270.43100

IR Intesity
(km/mol)
0.94800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.15000

Frequency
(cm-1)
1279.76700

IR Intesity
(km/mol)
0.21100

Eigenvectors

Diff mu X
(Debye)
0.07100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1303.59500

IR Intesity
(km/mol)
0.23700

Eigenvectors

Diff mu X
(Debye)
0.07500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1316.08900

IR Intesity
(km/mol)
0.85200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14200

Frequency
(cm-1)
1348.14800

IR Intesity
(km/mol)
4.17000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31400

Frequency
(cm-1)
1366.04000

IR Intesity
(km/mol)
4.70300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33400

Frequency
(cm-1)
1393.98700

IR Intesity
(km/mol)
13.60500

Eigenvectors

Diff mu X
(Debye)
0.56700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1396.88100

IR Intesity
(km/mol)
3.98400

Eigenvectors

Diff mu X
(Debye)
0.30700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1429.27500

IR Intesity
(km/mol)
0.16600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06300

Frequency
(cm-1)
1436.07400

IR Intesity
(km/mol)
6.63800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39600

Frequency
(cm-1)
1458.69400

IR Intesity
(km/mol)
2.02800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21900

Frequency
(cm-1)
1460.22100

IR Intesity
(km/mol)
0.46800

Eigenvectors

Diff mu X
(Debye)
-0.10500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1488.65000

IR Intesity
(km/mol)
0.42100

Eigenvectors

Diff mu X
(Debye)
-0.10000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1499.92600

IR Intesity
(km/mol)
0.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01400

Frequency
(cm-1)
1504.52800

IR Intesity
(km/mol)
12.05800

Eigenvectors

Diff mu X
(Debye)
0.53400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1537.96500

IR Intesity
(km/mol)
0.23800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07500

Frequency
(cm-1)
1553.50300

IR Intesity
(km/mol)
0.08600

Eigenvectors

Diff mu X
(Debye)
-0.04500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1567.02500

IR Intesity
(km/mol)
1.85500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20900

Frequency
(cm-1)
1579.19700

IR Intesity
(km/mol)
0.14600

Eigenvectors

Diff mu X
(Debye)
0.05900

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1628.01400

IR Intesity
(km/mol)
2.95000

Eigenvectors

Diff mu X
(Debye)
0.26400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1644.73600

IR Intesity
(km/mol)
3.56600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29000

Frequency
(cm-1)
1655.45300

IR Intesity
(km/mol)
1.94300

Eigenvectors

Diff mu X
(Debye)
-0.04500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.21000

Frequency
(cm-1)
1655.45600

IR Intesity
(km/mol)
8.29700

Eigenvectors

Diff mu X
(Debye)
0.44300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.02100

Frequency
(cm-1)
1678.12900

IR Intesity
(km/mol)
7.97700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43400

Frequency
(cm-1)
1684.92300

IR Intesity
(km/mol)
2.07400

Eigenvectors

Diff mu X
(Debye)
0.22200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3176.16900

IR Intesity
(km/mol)
2.07600

Eigenvectors

Diff mu X
(Debye)
-0.22200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3177.21700

IR Intesity
(km/mol)
4.65600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.33200

Frequency
(cm-1)
3178.77400

IR Intesity
(km/mol)
2.37800

Eigenvectors

Diff mu X
(Debye)
-0.23700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3182.76500

IR Intesity
(km/mol)
0.43000

Eigenvectors

Diff mu X
(Debye)
-0.10100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3183.26100

IR Intesity
(km/mol)
2.81300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.25800

Frequency
(cm-1)
3197.38100

IR Intesity
(km/mol)
1.47700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.18700

Frequency
(cm-1)
3198.39800

IR Intesity
(km/mol)
0.16000

Eigenvectors

Diff mu X
(Debye)
-0.06200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3200.25300

IR Intesity
(km/mol)
126.72200

Eigenvectors

Diff mu X
(Debye)
1.73200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3200.58300

IR Intesity
(km/mol)
79.68100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.37300

Frequency
(cm-1)
3203.39700

IR Intesity
(km/mol)
0.89900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14600

Frequency
(cm-1)
3217.52900

IR Intesity
(km/mol)
9.63300

Eigenvectors

Diff mu X
(Debye)
-0.47700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3231.94100

IR Intesity
(km/mol)
38.56900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.95500
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Theoretical spectral database of polycyclic aromatic hydrocarbons