Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.85306

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
6-31+G*

Symmetry Group
C2v

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

Rotational Constants

a
(cm-1)
0.09480 b
(cm-1)
0.04163 c
(cm-1)
0.02893

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.43892

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
164.78600

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)
171.09800

IR Intesity
(km/mol)
2.31400

Eigenvectors

Diff mu X
(Debye)
-0.23400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
322.74200

IR Intesity
(km/mol)
11.61600

Eigenvectors

Diff mu X
(Debye)
-0.52400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
338.18300

IR Intesity
(km/mol)
0.89600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.14600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
412.36900

IR Intesity
(km/mol)
1.52300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.19000

Frequency
(cm-1)
429.36500

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)
498.66000

IR Intesity
(km/mol)
1.94000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.21400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
572.28800

IR Intesity
(km/mol)
10.82300

Eigenvectors

Diff mu X
(Debye)
-0.50600

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
607.95100

IR Intesity
(km/mol)
0.73700

Eigenvectors

Diff mu X
(Debye)
0.13200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
680.12800

IR Intesity
(km/mol)
1.16100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16600

Frequency
(cm-1)
726.68000

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)
740.54800

IR Intesity
(km/mol)
2.30800

Eigenvectors

Diff mu X
(Debye)
0.23400

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
749.63600

IR Intesity
(km/mol)
0.29400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.08300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
782.28200

IR Intesity
(km/mol)
133.84800

Eigenvectors

Diff mu X
(Debye)
1.78000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
797.78700

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)
830.55700

IR Intesity
(km/mol)
6.13800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.38100

Frequency
(cm-1)
880.72400

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)
914.59200

IR Intesity
(km/mol)
2.85100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.26000

Frequency
(cm-1)
936.72700

IR Intesity
(km/mol)
0.11700

Eigenvectors

Diff mu X
(Debye)
0.05300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
964.74400

IR Intesity
(km/mol)
3.19200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.27500

Frequency
(cm-1)
980.52800

IR Intesity
(km/mol)
6.04000

Eigenvectors

Diff mu X
(Debye)
0.37800

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
998.74000

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)
1011.94700

IR Intesity
(km/mol)
0.00800

Eigenvectors

Diff mu X
(Debye)
0.01300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1040.11100

IR Intesity
(km/mol)
12.36400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.54100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1068.61600

IR Intesity
(km/mol)
0.95800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.15100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1088.29600

IR Intesity
(km/mol)
8.01900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43600

Frequency
(cm-1)
1193.56000

IR Intesity
(km/mol)
0.35100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.09100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1251.03100

IR Intesity
(km/mol)
7.62300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1251.48800

IR Intesity
(km/mol)
0.85100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14200

Frequency
(cm-1)
1305.42800

IR Intesity
(km/mol)
3.83000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30100

Frequency
(cm-1)
1331.83600

IR Intesity
(km/mol)
2.64100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.25000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1344.88400

IR Intesity
(km/mol)
1.13400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.16400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1431.33900

IR Intesity
(km/mol)
97.19500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.51700

Frequency
(cm-1)
1437.96100

IR Intesity
(km/mol)
0.00400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.00900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1497.64200

IR Intesity
(km/mol)
16.54100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.62600

Frequency
(cm-1)
1498.21400

IR Intesity
(km/mol)
7.56300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.42300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1541.91500

IR Intesity
(km/mol)
7.09500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.41000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1590.26400

IR Intesity
(km/mol)
4.16900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31400

Frequency
(cm-1)
1640.92000

IR Intesity
(km/mol)
64.65900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-1.23700

Frequency
(cm-1)
1651.75800

IR Intesity
(km/mol)
5.19800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.35100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3147.72200

IR Intesity
(km/mol)
0.24700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07600

Frequency
(cm-1)
3149.43100

IR Intesity
(km/mol)
15.49500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.60600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3157.78000

IR Intesity
(km/mol)
7.81000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43000

Frequency
(cm-1)
3176.24400

IR Intesity
(km/mol)
39.83600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.97100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3185.08000

IR Intesity
(km/mol)
29.07100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.82900

Frequency
(cm-1)
3214.92800

IR Intesity
(km/mol)
6.61400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.39600

Frequency
(cm-1)
3230.63700

IR Intesity
(km/mol)
15.80600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.61200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3240.21900

IR Intesity
(km/mol)
15.02500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.59600