Anthanthrene (C22H12)

General Molecule Info

Charge: 2

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/q+2

Electronic States

Energy
(eV)
-844.54925

Description
S0

Multiplicity
1

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)
0.02091 b
(cm-1)
0.00821 c
(cm-1)
0.00590

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)
67.60300

IR Intesity
(km/mol)
0.39800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.09700

Frequency
(cm-1)
99.81400

IR Intesity
(km/mol)
0.45100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.10300

Frequency
(cm-1)
166.53100

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)
191.44600

IR Intesity
(km/mol)
5.50200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.36100

Frequency
(cm-1)
206.42200

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)
273.94100

IR Intesity
(km/mol)
2.07600

Eigenvectors

Diff mu X
(Debye)
0.20000

Diff mu Y
(Debye)
0.09500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
293.53500

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)
298.96000

IR Intesity
(km/mol)
0.07900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.04300

Frequency
(cm-1)
324.08500

IR Intesity
(km/mol)
0.31800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.08700

Frequency
(cm-1)
354.11000

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)
399.29600

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)
406.61200

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)
467.49100

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)
487.33700

IR Intesity
(km/mol)
4.25400

Eigenvectors

Diff mu X
(Debye)
-0.05700

Diff mu Y
(Debye)
0.31200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
504.94100

IR Intesity
(km/mol)
2.07300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.22100

Frequency
(cm-1)
519.31500

IR Intesity
(km/mol)
1.67100

Eigenvectors

Diff mu X
(Debye)
0.19500

Diff mu Y
(Debye)
-0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
523.82700

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)
540.58400

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)
543.36000

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)
566.84700

IR Intesity
(km/mol)
3.92000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30500

Frequency
(cm-1)
572.22000

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)
579.66300

IR Intesity
(km/mol)
1.52700

Eigenvectors

Diff mu X
(Debye)
0.08000

Diff mu Y
(Debye)
-0.17200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
588.41200

IR Intesity
(km/mol)
1.54900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.19100

Frequency
(cm-1)
628.57200

IR Intesity
(km/mol)
1.74200

Eigenvectors

Diff mu X
(Debye)
0.05200

Diff mu Y
(Debye)
-0.19600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
665.31800

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)
680.48600

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)
717.21400

IR Intesity
(km/mol)
10.65900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.50200

Frequency
(cm-1)
720.04200

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)
767.27600

IR Intesity
(km/mol)
1.86000

Eigenvectors

Diff mu X
(Debye)
-0.09000

Diff mu Y
(Debye)
-0.19000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
786.27200

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)
786.47000

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)
787.04800

IR Intesity
(km/mol)
41.74600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.99400

Frequency
(cm-1)
794.61400

IR Intesity
(km/mol)
1.27500

Eigenvectors

Diff mu X
(Debye)
0.13900

Diff mu Y
(Debye)
0.10400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
824.64800

IR Intesity
(km/mol)
3.96500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.30600

Frequency
(cm-1)
832.22200

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)
843.71400

IR Intesity
(km/mol)
34.76400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.90700

Frequency
(cm-1)
855.23200

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)
863.96900

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)
912.43800

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)
926.32200

IR Intesity
(km/mol)
94.73600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.49700

Frequency
(cm-1)
933.83600

IR Intesity
(km/mol)
1.71100

Eigenvectors

Diff mu X
(Debye)
0.20100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
940.60300

IR Intesity
(km/mol)
7.91800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43300

Frequency
(cm-1)
950.74000

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)
992.85600

IR Intesity
(km/mol)
0.65400

Eigenvectors

Diff mu X
(Debye)
0.02800

Diff mu Y
(Debye)
-0.12100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1013.07200

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)
1014.94200

IR Intesity
(km/mol)
1.96200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.21500

Frequency
(cm-1)
1022.06700

IR Intesity
(km/mol)
1.37500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18000

Frequency
(cm-1)
1024.71200

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)
1033.28800

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)
1088.87300

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)
1111.67700

IR Intesity
(km/mol)
1.06900

Eigenvectors

Diff mu X
(Debye)
-0.02900

Diff mu Y
(Debye)
0.15600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1124.29900

IR Intesity
(km/mol)
5.11200

Eigenvectors

Diff mu X
(Debye)
0.11700

Diff mu Y
(Debye)
0.32700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1138.59300

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)
1197.47100

IR Intesity
(km/mol)
3.15200

Eigenvectors

Diff mu X
(Debye)
0.26600

Diff mu Y
(Debye)
-0.06000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1209.28500

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)
1225.10700

IR Intesity
(km/mol)
3.46600

Eigenvectors

Diff mu X
(Debye)
-0.22400

Diff mu Y
(Debye)
-0.17800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1233.16900

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)
1241.54000

IR Intesity
(km/mol)
7.96500

Eigenvectors

Diff mu X
(Debye)
0.42500

Diff mu Y
(Debye)
-0.08900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1249.78700

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)
1282.93400

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)
1304.23900

IR Intesity
(km/mol)
4.56800

Eigenvectors

Diff mu X
(Debye)
0.13200

Diff mu Y
(Debye)
0.30100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1323.35900

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)
1332.97400

IR Intesity
(km/mol)
3.55400

Eigenvectors

Diff mu X
(Debye)
-0.28600

Diff mu Y
(Debye)
0.04600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1355.23500

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)
1382.96000

IR Intesity
(km/mol)
6.23600

Eigenvectors

Diff mu X
(Debye)
0.27300

Diff mu Y
(Debye)
-0.27000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1390.15200

IR Intesity
(km/mol)
1.37900

Eigenvectors

Diff mu X
(Debye)
-0.14600

Diff mu Y
(Debye)
-0.10600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1413.87500

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)
1424.73800

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)
1443.44300

IR Intesity
(km/mol)
2.26500

Eigenvectors

Diff mu X
(Debye)
-0.04900

Diff mu Y
(Debye)
0.22600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1472.51900

IR Intesity
(km/mol)
1.74000

Eigenvectors

Diff mu X
(Debye)
-0.16500

Diff mu Y
(Debye)
-0.11700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1472.87200

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)
1478.21600

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)
1498.39100

IR Intesity
(km/mol)
10.37800

Eigenvectors

Diff mu X
(Debye)
0.10500

Diff mu Y
(Debye)
0.48400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1501.50500

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)
1532.13700

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)
1533.05900

IR Intesity
(km/mol)
3.74200

Eigenvectors

Diff mu X
(Debye)
0.16100

Diff mu Y
(Debye)
0.25000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1548.27400

IR Intesity
(km/mol)
4.28600

Eigenvectors

Diff mu X
(Debye)
-0.21600

Diff mu Y
(Debye)
0.23400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1613.27700

IR Intesity
(km/mol)
10.13800

Eigenvectors

Diff mu X
(Debye)
0.34400

Diff mu Y
(Debye)
0.34900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1623.72200

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)
1642.76800

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)
1648.73000

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)
1652.07000

IR Intesity
(km/mol)
8.67600

Eigenvectors

Diff mu X
(Debye)
0.14200

Diff mu Y
(Debye)
-0.43000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1683.18600

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)
1686.38600

IR Intesity
(km/mol)
9.94100

Eigenvectors

Diff mu X
(Debye)
0.38100

Diff mu Y
(Debye)
0.30100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3175.32500

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
-0.00100

Diff mu Y
(Debye)
0.00100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3175.33100

IR Intesity
(km/mol)
3.86400

Eigenvectors

Diff mu X
(Debye)
0.27100

Diff mu Y
(Debye)
-0.13500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3177.75300

IR Intesity
(km/mol)
17.38000

Eigenvectors

Diff mu X
(Debye)
-0.61000

Diff mu Y
(Debye)
-0.19700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3178.14900

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)
3180.69000

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)
3180.82100

IR Intesity
(km/mol)
1.96000

Eigenvectors

Diff mu X
(Debye)
-0.21200

Diff mu Y
(Debye)
0.03700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3189.08500

IR Intesity
(km/mol)
32.00500

Eigenvectors

Diff mu X
(Debye)
-0.84600

Diff mu Y
(Debye)
0.20500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3189.25300

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)
3198.47200

IR Intesity
(km/mol)
100.80800

Eigenvectors

Diff mu X
(Debye)
-1.44300

Diff mu Y
(Debye)
0.55200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3198.67900

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)
3209.12800

IR Intesity
(km/mol)
124.19600

Eigenvectors

Diff mu X
(Debye)
-0.41600

Diff mu Y
(Debye)
-1.66300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3209.51200

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
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Theoretical spectral database of polycyclic aromatic hydrocarbons