Anthanthrene (C22H12)

General Molecule Info

Charge: 1

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+1

Electronic States

Energy
(eV)
-844.32045

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)
0.02100 b
(cm-1)
0.00820 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)
69.19200

IR Intesity
(km/mol)
1.48400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.18700

Frequency
(cm-1)
99.36000

IR Intesity
(km/mol)
0.58700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.11800

Frequency
(cm-1)
166.75000

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)
186.61600

IR Intesity
(km/mol)
9.51800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.47500

Frequency
(cm-1)
203.68700

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)
252.10500

IR Intesity
(km/mol)
9.01300

Eigenvectors

Diff mu X
(Debye)
0.32200

Diff mu Y
(Debye)
0.33100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
289.51600

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)
294.73600

IR Intesity
(km/mol)
0.74700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13300

Frequency
(cm-1)
323.84500

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)
348.44800

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)
377.68400

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)
409.70800

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)
459.27400

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)
488.56000

IR Intesity
(km/mol)
6.06700

Eigenvectors

Diff mu X
(Debye)
0.18200

Diff mu Y
(Debye)
0.33200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
488.70900

IR Intesity
(km/mol)
2.91300

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.26300

Frequency
(cm-1)
510.55200

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)
519.77300

IR Intesity
(km/mol)
5.81800

Eigenvectors

Diff mu X
(Debye)
0.34700

Diff mu Y
(Debye)
-0.13200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
529.77000

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)
544.88500

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)
559.37700

IR Intesity
(km/mol)
0.11500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.05200

Frequency
(cm-1)
578.10600

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)
580.43100

IR Intesity
(km/mol)
8.06000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.43700

Frequency
(cm-1)
584.79600

IR Intesity
(km/mol)
1.42200

Eigenvectors

Diff mu X
(Debye)
-0.18200

Diff mu Y
(Debye)
0.02400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
621.42300

IR Intesity
(km/mol)
7.19000

Eigenvectors

Diff mu X
(Debye)
-0.04000

Diff mu Y
(Debye)
-0.41100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
657.05500

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)
679.90900

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)
709.73700

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)
710.82200

IR Intesity
(km/mol)
17.51200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.64400

Frequency
(cm-1)
779.07400

IR Intesity
(km/mol)
32.90100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.88200

Frequency
(cm-1)
787.79100

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)
789.99600

IR Intesity
(km/mol)
64.96400

Eigenvectors

Diff mu X
(Debye)
0.21500

Diff mu Y
(Debye)
1.22100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
797.61900

IR Intesity
(km/mol)
3.19900

Eigenvectors

Diff mu X
(Debye)
-0.05400

Diff mu Y
(Debye)
0.27000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
801.08900

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)
831.58700

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)
834.32800

IR Intesity
(km/mol)
0.41100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09900

Frequency
(cm-1)
859.61700

IR Intesity
(km/mol)
51.89900

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.10800

Frequency
(cm-1)
864.30400

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)
877.91700

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)
939.59500

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)
942.51000

IR Intesity
(km/mol)
39.26600

Eigenvectors

Diff mu X
(Debye)
0.77200

Diff mu Y
(Debye)
-0.57800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
949.21300

IR Intesity
(km/mol)
78.79400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.36600

Frequency
(cm-1)
977.16800

IR Intesity
(km/mol)
2.42400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.24000

Frequency
(cm-1)
985.49500

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)
1018.15000

IR Intesity
(km/mol)
60.62600

Eigenvectors

Diff mu X
(Debye)
1.18200

Diff mu Y
(Debye)
0.19600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1031.99400

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)
1033.73200

IR Intesity
(km/mol)
0.29800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.08400

Frequency
(cm-1)
1037.86400

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)
1049.51800

IR Intesity
(km/mol)
0.36800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.09300

Frequency
(cm-1)
1050.87900

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)
1110.72800

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)
1143.82800

IR Intesity
(km/mol)
75.80400

Eigenvectors

Diff mu X
(Debye)
0.92000

Diff mu Y
(Debye)
0.97300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1151.46700

IR Intesity
(km/mol)
9.94200

Eigenvectors

Diff mu X
(Debye)
-0.02900

Diff mu Y
(Debye)
0.48400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1154.58000

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)
1201.23100

IR Intesity
(km/mol)
3.10700

Eigenvectors

Diff mu X
(Debye)
-0.25300

Diff mu Y
(Debye)
0.09700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1216.57700

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)
1227.70500

IR Intesity
(km/mol)
171.11200

Eigenvectors

Diff mu X
(Debye)
-1.96800

Diff mu Y
(Debye)
-0.42200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1244.50000

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)
1248.71300

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)
1264.29500

IR Intesity
(km/mol)
176.68500

Eigenvectors

Diff mu X
(Debye)
-2.03900

Diff mu Y
(Debye)
0.16100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1272.41900

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)
1290.34000

IR Intesity
(km/mol)
256.11900

Eigenvectors

Diff mu X
(Debye)
-1.37200

Diff mu Y
(Debye)
2.04500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1319.79300

IR Intesity
(km/mol)
73.13000

Eigenvectors

Diff mu X
(Debye)
-1.23500

Diff mu Y
(Debye)
0.45300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1335.22100

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)
1358.45900

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)
1395.47700

IR Intesity
(km/mol)
38.00300

Eigenvectors

Diff mu X
(Debye)
-0.82700

Diff mu Y
(Debye)
0.46400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1414.49000

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)
1414.90600

IR Intesity
(km/mol)
18.70900

Eigenvectors

Diff mu X
(Debye)
0.32200

Diff mu Y
(Debye)
0.58200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1431.39800

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)
1432.63000

IR Intesity
(km/mol)
139.41600

Eigenvectors

Diff mu X
(Debye)
0.18600

Diff mu Y
(Debye)
-1.80700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1472.56300

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)
1480.94800

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)
1484.64200

IR Intesity
(km/mol)
22.18100

Eigenvectors

Diff mu X
(Debye)
-0.46600

Diff mu Y
(Debye)
0.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1507.12700

IR Intesity
(km/mol)
71.79900

Eigenvectors

Diff mu X
(Debye)
1.19000

Diff mu Y
(Debye)
0.53200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1507.33200

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)
1519.22300

IR Intesity
(km/mol)
65.22600

Eigenvectors

Diff mu X
(Debye)
-1.24000

Diff mu Y
(Debye)
0.08200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1523.19000

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)
1555.29500

IR Intesity
(km/mol)
177.94300

Eigenvectors

Diff mu X
(Debye)
-1.97600

Diff mu Y
(Debye)
-0.55500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1580.93700

IR Intesity
(km/mol)
10.18600

Eigenvectors

Diff mu X
(Debye)
0.09800

Diff mu Y
(Debye)
0.48100

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1595.30100

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)
1617.35400

IR Intesity
(km/mol)
204.14100

Eigenvectors

Diff mu X
(Debye)
2.02700

Diff mu Y
(Debye)
0.85000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1621.12600

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)
1623.49900

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)
1644.50900

IR Intesity
(km/mol)
353.41000

Eigenvectors

Diff mu X
(Debye)
-2.05400

Diff mu Y
(Debye)
2.03500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1669.83600

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)
3192.26300

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)
3194.28100

IR Intesity
(km/mol)
5.67000

Eigenvectors

Diff mu X
(Debye)
0.28900

Diff mu Y
(Debye)
-0.22500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3197.32400

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)
3197.98800

IR Intesity
(km/mol)
4.50400

Eigenvectors

Diff mu X
(Debye)
-0.31700

Diff mu Y
(Debye)
0.07800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3201.89200

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)
3209.74500

IR Intesity
(km/mol)
22.87300

Eigenvectors

Diff mu X
(Debye)
0.72300

Diff mu Y
(Debye)
0.13900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3214.23600

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)
3215.37600

IR Intesity
(km/mol)
177.40400

Eigenvectors

Diff mu X
(Debye)
0.87200

Diff mu Y
(Debye)
1.85400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3221.19800

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)
3233.33200

IR Intesity
(km/mol)
132.23200

Eigenvectors

Diff mu X
(Debye)
-1.54800

Diff mu Y
(Debye)
0.85500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3241.49900

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)
3249.60200

IR Intesity
(km/mol)
207.08600

Eigenvectors

Diff mu X
(Debye)
1.05300

Diff mu Y
(Debye)
1.94700

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