Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-385.59031

Description
D0

Multiplicity
2

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)
0.09601 b
(cm-1)
0.04114 c
(cm-1)
0.02880

Dipole Moments

mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
-0.20118

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
179.36600

IR Intesity
(km/mol)
1.77800

Eigenvectors

Diff mu X
(Debye)
-0.20500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
183.47100

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)
324.80000

IR Intesity
(km/mol)
7.26800

Eigenvectors

Diff mu X
(Debye)
-0.41500

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
340.14500

IR Intesity
(km/mol)
1.28200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
401.29200

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)
408.99700

IR Intesity
(km/mol)
0.18200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06600

Frequency
(cm-1)
504.76900

IR Intesity
(km/mol)
1.16900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.16600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
523.99300

IR Intesity
(km/mol)
19.37500

Eigenvectors

Diff mu X
(Debye)
-0.67700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
582.28000

IR Intesity
(km/mol)
0.20500

Eigenvectors

Diff mu X
(Debye)
0.07000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
682.74900

IR Intesity
(km/mol)
0.02400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02400

Frequency
(cm-1)
726.29600

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)
757.10200

IR Intesity
(km/mol)
3.79200

Eigenvectors

Diff mu X
(Debye)
0.30000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
764.66300

IR Intesity
(km/mol)
0.82700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.14000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
814.84500

IR Intesity
(km/mol)
115.10900

Eigenvectors

Diff mu X
(Debye)
1.65100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
852.09500

IR Intesity
(km/mol)
3.73700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.29700

Frequency
(cm-1)
879.29800

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)
910.74400

IR Intesity
(km/mol)
0.15400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06000

Frequency
(cm-1)
932.70600

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)
955.76600

IR Intesity
(km/mol)
0.69200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12800

Frequency
(cm-1)
972.53000

IR Intesity
(km/mol)
1.26600

Eigenvectors

Diff mu X
(Debye)
0.17300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1009.57200

IR Intesity
(km/mol)
7.16900

Eigenvectors

Diff mu X
(Debye)
0.41200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1047.37600

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)
1059.85300

IR Intesity
(km/mol)
0.19200

Eigenvectors

Diff mu X
(Debye)
-0.06700

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1067.52200

IR Intesity
(km/mol)
0.55300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.11400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1095.01300

IR Intesity
(km/mol)
5.83700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.37200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1112.37600

IR Intesity
(km/mol)
0.23000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.07400

Frequency
(cm-1)
1173.05500

IR Intesity
(km/mol)
4.24800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.31700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1242.11600

IR Intesity
(km/mol)
0.42500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10000

Frequency
(cm-1)
1272.73100

IR Intesity
(km/mol)
0.19600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.06800

Frequency
(cm-1)
1293.58300

IR Intesity
(km/mol)
2.29300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.23300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1326.58100

IR Intesity
(km/mol)
3.76000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.29800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1399.75600

IR Intesity
(km/mol)
0.05700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1436.13000

IR Intesity
(km/mol)
70.90600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
1.29500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1442.08300

IR Intesity
(km/mol)
43.83200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.01800

Frequency
(cm-1)
1501.63300

IR Intesity
(km/mol)
31.26100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.86000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1504.28300

IR Intesity
(km/mol)
10.69700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.50300

Frequency
(cm-1)
1525.30600

IR Intesity
(km/mol)
3.06000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.26900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1600.10900

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)
1624.63000

IR Intesity
(km/mol)
2.45500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.24100

Frequency
(cm-1)
1644.13100

IR Intesity
(km/mol)
6.48400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.39200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3185.65700

IR Intesity
(km/mol)
24.84400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.76700

Frequency
(cm-1)
3187.75600

IR Intesity
(km/mol)
16.14200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.61800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3196.72100

IR Intesity
(km/mol)
14.55600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.58700

Frequency
(cm-1)
3198.97600

IR Intesity
(km/mol)
11.39000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
-0.51900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3205.26600

IR Intesity
(km/mol)
0.29600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08400

Frequency
(cm-1)
3246.34200

IR Intesity
(km/mol)
0.66500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12500

Frequency
(cm-1)
3250.22900

IR Intesity
(km/mol)
1.21800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.17000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3271.24100

IR Intesity
(km/mol)
30.11300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.84400