Theoretical spectral database of polycyclic aromatic hydrocarbons

Energy
(eV)
-691.62999

Description
S0

Multiplicity
1

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
Cs

Symmetry Elements
E sigmah(xy)

Rotational Constants

a
(cm-1)
0.03982 b
(cm-1)
0.00842 c
(cm-1)
0.00695

Dipole Moments

mu_x
(Debye)
-0.27351 mu_y
(Debye)
0.67795 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Frequency
(cm-1)
56.83900

IR Intesity
(km/mol)
0.50100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10900

Frequency
(cm-1)
67.87500

IR Intesity
(km/mol)
1.64000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19700

Frequency
(cm-1)
133.87000

IR Intesity
(km/mol)
1.30400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17600

Frequency
(cm-1)
164.87300

IR Intesity
(km/mol)
1.50000

Eigenvectors

Diff mu X
(Debye)
0.00600

Diff mu Y
(Debye)
0.18800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
181.67400

IR Intesity
(km/mol)
3.52500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.28900

Frequency
(cm-1)
244.77600

IR Intesity
(km/mol)
1.37200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.18000

Frequency
(cm-1)
283.86800

IR Intesity
(km/mol)
0.62400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12200

Frequency
(cm-1)
306.02400

IR Intesity
(km/mol)
3.53200

Eigenvectors

Diff mu X
(Debye)
-0.04600

Diff mu Y
(Debye)
-0.28500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
362.48100

IR Intesity
(km/mol)
0.03100

Eigenvectors

Diff mu X
(Debye)
-0.02600

Diff mu Y
(Debye)
-0.00900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
398.13500

IR Intesity
(km/mol)
0.08000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.04400

Frequency
(cm-1)
415.77000

IR Intesity
(km/mol)
8.79900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45600

Frequency
(cm-1)
435.12700

IR Intesity
(km/mol)
20.85300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.70300

Frequency
(cm-1)
460.14600

IR Intesity
(km/mol)
3.84800

Eigenvectors

Diff mu X
(Debye)
0.02200

Diff mu Y
(Debye)
0.30100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
479.44000

IR Intesity
(km/mol)
3.79800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30000

Frequency
(cm-1)
484.03300

IR Intesity
(km/mol)
0.46700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.10500

Frequency
(cm-1)
500.03200

IR Intesity
(km/mol)
1.24100

Eigenvectors

Diff mu X
(Debye)
-0.15000

Diff mu Y
(Debye)
0.08300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
532.56900

IR Intesity
(km/mol)
5.15300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.34900

Frequency
(cm-1)
542.85500

IR Intesity
(km/mol)
48.64000

Eigenvectors

Diff mu X
(Debye)
0.04700

Diff mu Y
(Debye)
1.07200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
594.03400

IR Intesity
(km/mol)
13.66200

Eigenvectors

Diff mu X
(Debye)
-0.12200

Diff mu Y
(Debye)
-0.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
640.92500

IR Intesity
(km/mol)
3.23600

Eigenvectors

Diff mu X
(Debye)
-0.10500

Diff mu Y
(Debye)
0.25600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
668.92900

IR Intesity
(km/mol)
1.08100

Eigenvectors

Diff mu X
(Debye)
-0.15700

Diff mu Y
(Debye)
-0.02800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
693.18000

IR Intesity
(km/mol)
3.94700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30600

Frequency
(cm-1)
733.80600

IR Intesity
(km/mol)
3.48600

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
0.28700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
756.38700

IR Intesity
(km/mol)
14.57300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.58700

Frequency
(cm-1)
781.05700

IR Intesity
(km/mol)
7.03200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.40800

Frequency
(cm-1)
784.61900

IR Intesity
(km/mol)
26.27700

Eigenvectors

Diff mu X
(Debye)
-0.02300

Diff mu Y
(Debye)
0.78800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
801.95800

IR Intesity
(km/mol)
76.17300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.34300

Frequency
(cm-1)
805.14200

IR Intesity
(km/mol)
3.34200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.28100

Frequency
(cm-1)
813.26300

IR Intesity
(km/mol)
1.26700

Eigenvectors

Diff mu X
(Debye)
0.04400

Diff mu Y
(Debye)
-0.16700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
888.86800

IR Intesity
(km/mol)
27.99500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.81400

Frequency
(cm-1)
907.15900

IR Intesity
(km/mol)
7.58800

Eigenvectors

Diff mu X
(Debye)
0.23600

Diff mu Y
(Debye)
-0.35200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
922.44900

IR Intesity
(km/mol)
1.65000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19800

Frequency
(cm-1)
930.13000

IR Intesity
(km/mol)
4.38000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.32200

Frequency
(cm-1)
941.64300

IR Intesity
(km/mol)
5.29600

Eigenvectors

Diff mu X
(Debye)
0.22000

Diff mu Y
(Debye)
0.27700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
982.08100

IR Intesity
(km/mol)
24.35600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.75900

Frequency
(cm-1)
998.65300

IR Intesity
(km/mol)
6.62800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.39600

Frequency
(cm-1)
1005.17900

IR Intesity
(km/mol)
12.39300

Eigenvectors

Diff mu X
(Debye)
-0.48800

Diff mu Y
(Debye)
0.23400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1031.14300

IR Intesity
(km/mol)
1.38600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18100

Frequency
(cm-1)
1042.22100

IR Intesity
(km/mol)
8.58500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.45100

Frequency
(cm-1)
1055.54800

IR Intesity
(km/mol)
0.15800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.06100

Frequency
(cm-1)
1059.29800

IR Intesity
(km/mol)
21.82700

Eigenvectors

Diff mu X
(Debye)
-0.29000

Diff mu Y
(Debye)
0.65800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1063.02000

IR Intesity
(km/mol)
35.14200

Eigenvectors

Diff mu X
(Debye)
-0.32400

Diff mu Y
(Debye)
-0.85300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1077.04900

IR Intesity
(km/mol)
0.71700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13000

Frequency
(cm-1)
1081.89800

IR Intesity
(km/mol)
0.65800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.12500

Frequency
(cm-1)
1131.30300

IR Intesity
(km/mol)
57.67700

Eigenvectors

Diff mu X
(Debye)
-0.14100

Diff mu Y
(Debye)
-1.16000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1163.36500

IR Intesity
(km/mol)
26.43400

Eigenvectors

Diff mu X
(Debye)
-0.59300

Diff mu Y
(Debye)
-0.52300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1180.53500

IR Intesity
(km/mol)
75.13600

Eigenvectors

Diff mu X
(Debye)
0.33000

Diff mu Y
(Debye)
1.29200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1220.89200

IR Intesity
(km/mol)
18.45700

Eigenvectors

Diff mu X
(Debye)
-0.00800

Diff mu Y
(Debye)
-0.66100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1245.87900

IR Intesity
(km/mol)
29.92900

Eigenvectors

Diff mu X
(Debye)
-0.11000

Diff mu Y
(Debye)
0.83400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1250.45700

IR Intesity
(km/mol)
19.40400

Eigenvectors

Diff mu X
(Debye)
-0.18100

Diff mu Y
(Debye)
0.65300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1254.96500

IR Intesity
(km/mol)
50.44100

Eigenvectors

Diff mu X
(Debye)
-0.04700

Diff mu Y
(Debye)
1.09200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1292.75600

IR Intesity
(km/mol)
150.90300

Eigenvectors

Diff mu X
(Debye)
0.21100

Diff mu Y
(Debye)
1.87800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1311.94300

IR Intesity
(km/mol)
23.51000

Eigenvectors

Diff mu X
(Debye)
0.73800

Diff mu Y
(Debye)
0.10900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1322.10200

IR Intesity
(km/mol)
12.48300

Eigenvectors

Diff mu X
(Debye)
-0.45100

Diff mu Y
(Debye)
-0.30300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1342.15700

IR Intesity
(km/mol)
386.12500

Eigenvectors

Diff mu X
(Debye)
-0.44100

Diff mu Y
(Debye)
-2.99100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1362.14800

IR Intesity
(km/mol)
21.18900

Eigenvectors

Diff mu X
(Debye)
-0.27700

Diff mu Y
(Debye)
-0.65200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1376.19100

IR Intesity
(km/mol)
17.31200

Eigenvectors

Diff mu X
(Debye)
-0.30400

Diff mu Y
(Debye)
-0.56300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1397.59300

IR Intesity
(km/mol)
391.76100

Eigenvectors

Diff mu X
(Debye)
0.07600

Diff mu Y
(Debye)
-3.04400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1429.05400

IR Intesity
(km/mol)
14.12200

Eigenvectors

Diff mu X
(Debye)
0.28200

Diff mu Y
(Debye)
-0.50500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1451.33000

IR Intesity
(km/mol)
37.85500

Eigenvectors

Diff mu X
(Debye)
-0.42600

Diff mu Y
(Debye)
-0.84500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1472.40800

IR Intesity
(km/mol)
26.04400

Eigenvectors

Diff mu X
(Debye)
-0.53900

Diff mu Y
(Debye)
-0.57100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1488.00500

IR Intesity
(km/mol)
15.18100

Eigenvectors

Diff mu X
(Debye)
0.06200

Diff mu Y
(Debye)
-0.59600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1498.27200

IR Intesity
(km/mol)
27.10100

Eigenvectors

Diff mu X
(Debye)
-0.79300

Diff mu Y
(Debye)
0.11100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1508.21000

IR Intesity
(km/mol)
16.06000

Eigenvectors

Diff mu X
(Debye)
-0.06600

Diff mu Y
(Debye)
-0.61300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1538.34700

IR Intesity
(km/mol)
69.60100

Eigenvectors

Diff mu X
(Debye)
-0.29500

Diff mu Y
(Debye)
-1.24900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1558.54800

IR Intesity
(km/mol)
120.57500

Eigenvectors

Diff mu X
(Debye)
-0.83900

Diff mu Y
(Debye)
1.46600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1572.87700

IR Intesity
(km/mol)
27.69000

Eigenvectors

Diff mu X
(Debye)
0.59300

Diff mu Y
(Debye)
0.55100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1578.41500

IR Intesity
(km/mol)
0.30200

Eigenvectors

Diff mu X
(Debye)
-0.00900

Diff mu Y
(Debye)
-0.08400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1596.44900

IR Intesity
(km/mol)
371.09500

Eigenvectors

Diff mu X
(Debye)
-1.71800

Diff mu Y
(Debye)
-2.41500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1608.32400

IR Intesity
(km/mol)
127.80600

Eigenvectors

Diff mu X
(Debye)
-0.25900

Diff mu Y
(Debye)
1.72000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1617.79800

IR Intesity
(km/mol)
35.84000

Eigenvectors

Diff mu X
(Debye)
0.90700

Diff mu Y
(Debye)
-0.15700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1660.89400

IR Intesity
(km/mol)
231.65300

Eigenvectors

Diff mu X
(Debye)
1.10400

Diff mu Y
(Debye)
-2.06500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3202.12400

IR Intesity
(km/mol)
2.00200

Eigenvectors

Diff mu X
(Debye)
0.18500

Diff mu Y
(Debye)
-0.11500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3215.47600

IR Intesity
(km/mol)
0.21700

Eigenvectors

Diff mu X
(Debye)
0.02900

Diff mu Y
(Debye)
-0.06600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3217.55100

IR Intesity
(km/mol)
1.94500

Eigenvectors

Diff mu X
(Debye)
0.20700

Diff mu Y
(Debye)
-0.05500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3220.37400

IR Intesity
(km/mol)
0.04900

Eigenvectors

Diff mu X
(Debye)
-0.03400

Diff mu Y
(Debye)
-0.00100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3221.99300

IR Intesity
(km/mol)
0.65500

Eigenvectors

Diff mu X
(Debye)
0.10900

Diff mu Y
(Debye)
-0.06100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3223.86200

IR Intesity
(km/mol)
0.39800

Eigenvectors

Diff mu X
(Debye)
0.08800

Diff mu Y
(Debye)
-0.04000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3226.92300

IR Intesity
(km/mol)
7.32800

Eigenvectors

Diff mu X
(Debye)
0.37200

Diff mu Y
(Debye)
0.18600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3227.84300

IR Intesity
(km/mol)
2.89200

Eigenvectors

Diff mu X
(Debye)
0.25300

Diff mu Y
(Debye)
-0.06700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3234.13500

IR Intesity
(km/mol)
4.34000

Eigenvectors

Diff mu X
(Debye)
0.31800

Diff mu Y
(Debye)
0.04300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3243.37600

IR Intesity
(km/mol)
1.02000

Eigenvectors

Diff mu X
(Debye)
0.01400

Diff mu Y
(Debye)
0.15500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3248.17000

IR Intesity
(km/mol)
8.62200

Eigenvectors

Diff mu X
(Debye)
0.00200

Diff mu Y
(Debye)
0.45200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3249.67600

IR Intesity
(km/mol)
2.10100

Eigenvectors

Diff mu X
(Debye)
-0.08800

Diff mu Y
(Debye)
0.20500

Diff mu Z
(Debye)
0.00000