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)
-843.94190

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)
0.02102 b
(cm-1)
0.00818 c
(cm-1)
0.00589

Dipole Moments

 mu_x
(Debye)
0.00001 mu_y
(Debye)
-0.00001 mu_z
(Debye)
0.00000

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analisis Harmonic

Frequency
(cm-1)
68.71100

IR Intesity
(km/mol)
3.59700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29200

Frequency
(cm-1)
95.80500

IR Intesity
(km/mol)
0.63800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.12300

Frequency
(cm-1)
163.36100

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)
179.79300

IR Intesity
(km/mol)
15.88700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.61300

Frequency
(cm-1)
197.75100

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)
270.75700

IR Intesity
(km/mol)
1.18100

Eigenvectors

Diff mu X
(Debye)
0.14200

Diff mu Y
(Debye)
-0.08800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
280.85300

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)
285.58300

IR Intesity
(km/mol)
0.97400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.15200

Frequency
(cm-1)
318.44000

IR Intesity
(km/mol)
2.70100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.25300

Frequency
(cm-1)
352.88800

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)
395.36500

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)
411.00700

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)
462.90200

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)
469.68300

IR Intesity
(km/mol)
3.14600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.27300

Frequency
(cm-1)
483.11300

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)
483.77800

IR Intesity
(km/mol)
3.32200

Eigenvectors

Diff mu X
(Debye)
0.12700

Diff mu Y
(Debye)
0.25000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
514.78200

IR Intesity
(km/mol)
4.83400

Eigenvectors

Diff mu X
(Debye)
-0.11400

Diff mu Y
(Debye)
0.31900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
523.97100

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)
541.19800

IR Intesity
(km/mol)
3.56800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.29100

Frequency
(cm-1)
544.72600

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)
570.08700

IR Intesity
(km/mol)
12.16500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53700

Frequency
(cm-1)
571.48900

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)
580.79200

IR Intesity
(km/mol)
8.79900

Eigenvectors

Diff mu X
(Debye)
0.11300

Diff mu Y
(Debye)
0.44200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
616.31500

IR Intesity
(km/mol)
11.80100

Eigenvectors

Diff mu X
(Debye)
-0.22500

Diff mu Y
(Debye)
-0.47800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
644.84900

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)
672.91600

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)
696.32800

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)
704.63000

IR Intesity
(km/mol)
28.62600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.82300

Frequency
(cm-1)
772.47500

IR Intesity
(km/mol)
25.69300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.78000

Frequency
(cm-1)
773.44000

IR Intesity
(km/mol)
44.08500

Eigenvectors

Diff mu X
(Debye)
0.04900

Diff mu Y
(Debye)
1.02000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
779.79300

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)
788.70300

IR Intesity
(km/mol)
5.30800

Eigenvectors

Diff mu X
(Debye)
0.08400

Diff mu Y
(Debye)
0.34400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
813.31400

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)
840.17500

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)
843.78600

IR Intesity
(km/mol)
1.70900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20100

Frequency
(cm-1)
852.49400

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)
874.97100

IR Intesity
(km/mol)
67.18500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.26100

Frequency
(cm-1)
891.41100

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)
935.87400

IR Intesity
(km/mol)
15.97300

Eigenvectors

Diff mu X
(Debye)
-0.06000

Diff mu Y
(Debye)
-0.61200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
975.42500

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)
980.04600

IR Intesity
(km/mol)
64.91200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.23900

Frequency
(cm-1)
1000.51700

IR Intesity
(km/mol)
44.37600

Eigenvectors

Diff mu X
(Debye)
0.99900

Diff mu Y
(Debye)
0.22700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1017.34600

IR Intesity
(km/mol)
1.22700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.17000

Frequency
(cm-1)
1028.74700

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)
1030.10100

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)
1045.75800

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)
1051.18000

IR Intesity
(km/mol)
0.89200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.14500

Frequency
(cm-1)
1076.76800

IR Intesity
(km/mol)
0.01700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.02000

Frequency
(cm-1)
1077.72800

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)
1094.46400

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)
1118.61000

IR Intesity
(km/mol)
8.28000

Eigenvectors

Diff mu X
(Debye)
-0.09500

Diff mu Y
(Debye)
-0.43200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1147.66300

IR Intesity
(km/mol)
8.48700

Eigenvectors

Diff mu X
(Debye)
0.38600

Diff mu Y
(Debye)
0.22800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1147.91100

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)
1201.44300

IR Intesity
(km/mol)
31.17300

Eigenvectors

Diff mu X
(Debye)
-0.29200

Diff mu Y
(Debye)
0.80800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1216.03100

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)
1241.68100

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)
1249.67600

IR Intesity
(km/mol)
32.52300

Eigenvectors

Diff mu X
(Debye)
0.45300

Diff mu Y
(Debye)
0.75200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1254.18200

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)
1258.72900

IR Intesity
(km/mol)
2.33200

Eigenvectors

Diff mu X
(Debye)
0.20000

Diff mu Y
(Debye)
0.12300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1271.01200

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)
1286.48100

IR Intesity
(km/mol)
353.60100

Eigenvectors

Diff mu X
(Debye)
0.20900

Diff mu Y
(Debye)
2.88500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1318.03800

IR Intesity
(km/mol)
44.13200

Eigenvectors

Diff mu X
(Debye)
-0.88800

Diff mu Y
(Debye)
0.50500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1335.24000

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)
1341.42400

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)
1403.97800

IR Intesity
(km/mol)
420.85600

Eigenvectors

Diff mu X
(Debye)
-2.01800

Diff mu Y
(Debye)
2.42600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1408.51200

IR Intesity
(km/mol)
43.87200

Eigenvectors

Diff mu X
(Debye)
-0.37000

Diff mu Y
(Debye)
0.95000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1409.35700

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)
1429.85100

IR Intesity
(km/mol)
0.00100

Eigenvectors

Diff mu X
(Debye)
0.00400

Diff mu Y
(Debye)
0.00200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1430.04000

IR Intesity
(km/mol)
172.14800

Eigenvectors

Diff mu X
(Debye)
-1.81200

Diff mu Y
(Debye)
-0.88900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1451.67000

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)
1481.17100

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)
1490.40200

IR Intesity
(km/mol)
32.09400

Eigenvectors

Diff mu X
(Debye)
0.86600

Diff mu Y
(Debye)
-0.09500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1501.08400

IR Intesity
(km/mol)
132.37700

Eigenvectors

Diff mu X
(Debye)
0.95600

Diff mu Y
(Debye)
1.48900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1505.85800

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)
1526.77600

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)
1533.67800

IR Intesity
(km/mol)
35.71000

Eigenvectors

Diff mu X
(Debye)
0.25700

Diff mu Y
(Debye)
0.88300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1553.63100

IR Intesity
(km/mol)
91.47900

Eigenvectors

Diff mu X
(Debye)
1.46600

Diff mu Y
(Debye)
-0.13000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1572.03500

IR Intesity
(km/mol)
31.02300

Eigenvectors

Diff mu X
(Debye)
-0.72800

Diff mu Y
(Debye)
0.45100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1581.63000

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)
1607.78900

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)
1614.60000

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)
1618.20000

IR Intesity
(km/mol)
163.57800

Eigenvectors

Diff mu X
(Debye)
-1.60300

Diff mu Y
(Debye)
-1.14100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1632.73900

IR Intesity
(km/mol)
479.61400

Eigenvectors

Diff mu X
(Debye)
-1.71200

Diff mu Y
(Debye)
2.90200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1666.94200

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)
3204.52700

IR Intesity
(km/mol)
2.38200

Eigenvectors

Diff mu X
(Debye)
0.23500

Diff mu Y
(Debye)
-0.03400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3204.53300

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00300

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.84200

IR Intesity
(km/mol)
0.30400

Eigenvectors

Diff mu X
(Debye)
0.05900

Diff mu Y
(Debye)
0.06100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.89600

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)
3216.32200

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)
3216.44000

IR Intesity
(km/mol)
4.12700

Eigenvectors

Diff mu X
(Debye)
0.31200

Diff mu Y
(Debye)
-0.00600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.30200

IR Intesity
(km/mol)
2.21800

Eigenvectors

Diff mu X
(Debye)
-0.03600

Diff mu Y
(Debye)
0.22600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3218.36300

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)
3231.19900

IR Intesity
(km/mol)
3.12800

Eigenvectors

Diff mu X
(Debye)
0.25300

Diff mu Y
(Debye)
-0.10000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3231.20900

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
-0.00200

Diff mu Y
(Debye)
0.00100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3246.88700

IR Intesity
(km/mol)
9.17500

Eigenvectors

Diff mu X
(Debye)
0.15800

Diff mu Y
(Debye)
0.43800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3246.90200

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00100

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