Anthanthrene (C22H12)

General Molecule Info

Charge: 0

Inchi:1S/C22H12/c1-3-13-7-9-18-12-16-6-2-4-14-8-10-17-11-15(5-1)19(13)21(18)22(17)20(14)16/h1-12H

Electronic States

Energy
(eV)
-844.57197

Description
D0

Multiplicity
2

Is Minimum
yes

Symmetry
-

Theory Level
DFT - B3LYP

Element
and
Basis Sets
4-31g

Symmetry Group
C2h

Symmetry Elements
E C2(z) sigmah(xy) i

Rotational Constants
a
(cm-1)
0.02099 b
(cm-1)
0.00812 c
(cm-1)
0.00585

Dipole Moments

 mu_x
(Debye)
0.00000 mu_y
(Debye)
0.00000 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
70.92000

IR Intesity
(km/mol)
0.03000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.02700

Frequency
(cm-1)
98.90300

IR Intesity
(km/mol)
0.22700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.07300

Frequency
(cm-1)
171.75300

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)
192.32900

IR Intesity
(km/mol)
1.92900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21400

Frequency
(cm-1)
198.39200

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)
257.00400

IR Intesity
(km/mol)
5.10200

Eigenvectors

Diff mu X
(Debye)
0.34500

Diff mu Y
(Debye)
-0.04200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
282.09700

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)
294.97300

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)
329.84500

IR Intesity
(km/mol)
1.66800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.19900

Frequency
(cm-1)
339.71100

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)
384.43300

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)
396.92900

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)
465.10200

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)
488.38100

IR Intesity
(km/mol)
1.24500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.17200

Frequency
(cm-1)
490.25900

IR Intesity
(km/mol)
7.75200

Eigenvectors

Diff mu X
(Debye)
0.34500

Diff mu Y
(Debye)
0.25400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
519.63100

IR Intesity
(km/mol)
5.03300

Eigenvectors

Diff mu X
(Debye)
-0.24600

Diff mu Y
(Debye)
0.24200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
522.32800

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)
536.72700

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)
542.96000

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)
561.82300

IR Intesity
(km/mol)
4.00800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30800

Frequency
(cm-1)
574.50000

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)
585.16200

IR Intesity
(km/mol)
1.13200

Eigenvectors

Diff mu X
(Debye)
-0.01000

Diff mu Y
(Debye)
-0.16300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
590.25000

IR Intesity
(km/mol)
0.52800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.11200

Frequency
(cm-1)
622.27900

IR Intesity
(km/mol)
1.23400

Eigenvectors

Diff mu X
(Debye)
-0.02200

Diff mu Y
(Debye)
0.17000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
650.39000

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)
680.19200

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)
705.32700

IR Intesity
(km/mol)
4.07600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.31100

Frequency
(cm-1)
714.25300

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)
746.37100

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)
747.31800

IR Intesity
(km/mol)
52.43700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.11400

Frequency
(cm-1)
786.84900

IR Intesity
(km/mol)
1.06300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15900

Frequency
(cm-1)
787.16500

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)
787.78500

IR Intesity
(km/mol)
14.49400

Eigenvectors

Diff mu X
(Debye)
0.15800

Diff mu Y
(Debye)
0.56400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
794.36700

IR Intesity
(km/mol)
13.93800

Eigenvectors

Diff mu X
(Debye)
-0.26800

Diff mu Y
(Debye)
0.50800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
803.40700

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)
817.47800

IR Intesity
(km/mol)
1.12600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.16300

Frequency
(cm-1)
820.75700

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)
843.27000

IR Intesity
(km/mol)
4.79500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.33700

Frequency
(cm-1)
847.04700

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)
865.57000

IR Intesity
(km/mol)
130.91200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.76000

Frequency
(cm-1)
869.52800

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)
870.59200

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)
932.42800

IR Intesity
(km/mol)
59.22100

Eigenvectors

Diff mu X
(Debye)
0.75700

Diff mu Y
(Debye)
0.91000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
961.82900

IR Intesity
(km/mol)
0.45200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10300

Frequency
(cm-1)
962.21100

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)
967.64200

IR Intesity
(km/mol)
0.58400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.11800

Frequency
(cm-1)
969.75300

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)
1011.50600

IR Intesity
(km/mol)
32.48400

Eigenvectors

Diff mu X
(Debye)
0.84200

Diff mu Y
(Debye)
-0.24500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1028.04400

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)
1099.16800

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)
1131.23500

IR Intesity
(km/mol)
1.71400

Eigenvectors

Diff mu X
(Debye)
-0.12500

Diff mu Y
(Debye)
0.15800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1140.47400

IR Intesity
(km/mol)
40.15400

Eigenvectors

Diff mu X
(Debye)
0.64000

Diff mu Y
(Debye)
0.73500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1143.81100

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)
1190.22100

IR Intesity
(km/mol)
13.96300

Eigenvectors

Diff mu X
(Debye)
-0.30700

Diff mu Y
(Debye)
-0.48600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1199.43100

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)
1214.95500

IR Intesity
(km/mol)
249.51100

Eigenvectors

Diff mu X
(Debye)
1.47900

Diff mu Y
(Debye)
1.92800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1227.33700

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)
1237.29500

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)
1245.00900

IR Intesity
(km/mol)
256.31100

Eigenvectors

Diff mu X
(Debye)
2.41600

Diff mu Y
(Debye)
0.47600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1255.84300

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)
1283.31300

IR Intesity
(km/mol)
80.76500

Eigenvectors

Diff mu X
(Debye)
-0.36900

Diff mu Y
(Debye)
-1.33200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1291.67400

IR Intesity
(km/mol)
83.46800

Eigenvectors

Diff mu X
(Debye)
0.37900

Diff mu Y
(Debye)
-1.35300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1317.97200

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)
1348.34600

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)
1366.16000

IR Intesity
(km/mol)
307.21800

Eigenvectors

Diff mu X
(Debye)
2.14900

Diff mu Y
(Debye)
-1.62800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1387.36400

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)
1393.15600

IR Intesity
(km/mol)
155.09100

Eigenvectors

Diff mu X
(Debye)
-1.84700

Diff mu Y
(Debye)
-0.51000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1409.04100

IR Intesity
(km/mol)
61.06400

Eigenvectors

Diff mu X
(Debye)
-0.02300

Diff mu Y
(Debye)
1.20200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1411.26200

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)
1436.05700

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)
1447.44300

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)
1455.50200

IR Intesity
(km/mol)
7.00500

Eigenvectors

Diff mu X
(Debye)
0.08100

Diff mu Y
(Debye)
0.39900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1471.58200

IR Intesity
(km/mol)
15.62700

Eigenvectors

Diff mu X
(Debye)
-0.47000

Diff mu Y
(Debye)
0.38500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1486.71600

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)
1508.06800

IR Intesity
(km/mol)
15.68800

Eigenvectors

Diff mu X
(Debye)
-0.39900

Diff mu Y
(Debye)
-0.46100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1513.76300

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)
1551.00500

IR Intesity
(km/mol)
51.37500

Eigenvectors

Diff mu X
(Debye)
-1.05700

Diff mu Y
(Debye)
-0.31200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1565.20300

IR Intesity
(km/mol)
1.08000

Eigenvectors

Diff mu X
(Debye)
0.10200

Diff mu Y
(Debye)
-0.12300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1578.97800

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)
1606.48000

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)
1616.09000

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)
1617.67800

IR Intesity
(km/mol)
106.34500

Eigenvectors

Diff mu X
(Debye)
-0.71700

Diff mu Y
(Debye)
1.41500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1649.84400

IR Intesity
(km/mol)
147.31800

Eigenvectors

Diff mu X
(Debye)
0.02800

Diff mu Y
(Debye)
1.86700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1658.52600

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)
3127.72100

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)
3128.18900

IR Intesity
(km/mol)
103.83700

Eigenvectors

Diff mu X
(Debye)
0.14900

Diff mu Y
(Debye)
1.56000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3132.60200

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)
3133.37500

IR Intesity
(km/mol)
91.92600

Eigenvectors

Diff mu X
(Debye)
0.17500

Diff mu Y
(Debye)
1.46500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3141.41500

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)
3147.23800

IR Intesity
(km/mol)
96.36900

Eigenvectors

Diff mu X
(Debye)
1.00200

Diff mu Y
(Debye)
1.13000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3154.63500

IR Intesity
(km/mol)
13.94500

Eigenvectors

Diff mu X
(Debye)
0.25500

Diff mu Y
(Debye)
-0.51500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3158.13700

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)
3161.66600

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)
3173.78000

IR Intesity
(km/mol)
15.65300

Eigenvectors

Diff mu X
(Debye)
-0.57800

Diff mu Y
(Debye)
0.18900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3178.96600

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)
3181.78700

IR Intesity
(km/mol)
16.96000

Eigenvectors

Diff mu X
(Debye)
-0.26800

Diff mu Y
(Debye)
-0.57400

Diff mu Z
(Debye)
0.00000
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Theoretical spectral database of polycyclic aromatic hydrocarbons