Chrysene (C18H12)

General Molecule Info

Charge: 2

Inchi:1S/C18H12/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18/h1-12H/q+2

Electronic States

Energy
(eV)
-691.62195

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)
0.04269 b
(cm-1)
0.00858 c
(cm-1)
0.00715

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)
19.33600

IR Intesity
(km/mol)
0.01000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.01600

Frequency
(cm-1)
73.11900

IR Intesity
(km/mol)
1.75100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.20400

Frequency
(cm-1)
118.28100

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)
169.72000

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)
186.50200

IR Intesity
(km/mol)
0.14600

Eigenvectors

Diff mu X
(Debye)
0.01700

Diff mu Y
(Debye)
0.05600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
212.04300

IR Intesity
(km/mol)
10.97000

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.51000

Frequency
(cm-1)
290.19600

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)
292.65300

IR Intesity
(km/mol)
6.51800

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.39300

Frequency
(cm-1)
366.83800

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)
381.32900

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)
409.38000

IR Intesity
(km/mol)
6.08100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.37900

Frequency
(cm-1)
437.38700

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)
442.42300

IR Intesity
(km/mol)
3.88700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.30300

Frequency
(cm-1)
482.96500

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)
486.57500

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)
490.87900

IR Intesity
(km/mol)
19.13200

Eigenvectors

Diff mu X
(Debye)
-0.04100

Diff mu Y
(Debye)
-0.67200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
545.30200

IR Intesity
(km/mol)
8.01200

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.43500

Frequency
(cm-1)
558.81400

IR Intesity
(km/mol)
4.63600

Eigenvectors

Diff mu X
(Debye)
0.16300

Diff mu Y
(Debye)
0.28900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
572.05800

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)
581.87200

IR Intesity
(km/mol)
55.82700

Eigenvectors

Diff mu X
(Debye)
0.01100

Diff mu Y
(Debye)
1.14900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
688.30100

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)
696.44800

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)
702.47700

IR Intesity
(km/mol)
4.85800

Eigenvectors

Diff mu X
(Debye)
0.14900

Diff mu Y
(Debye)
-0.30500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
742.31100

IR Intesity
(km/mol)
32.65600

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.87900

Frequency
(cm-1)
785.31500

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)
794.54500

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)
802.59300

IR Intesity
(km/mol)
81.05100

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.38500

Frequency
(cm-1)
805.36500

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)
879.50600

IR Intesity
(km/mol)
76.08200

Eigenvectors

Diff mu X
(Debye)
0.13900

Diff mu Y
(Debye)
-1.33500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
892.44600

IR Intesity
(km/mol)
61.45400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
1.20600

Frequency
(cm-1)
893.21900

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)
906.61700

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)
909.15300

IR Intesity
(km/mol)
36.98200

Eigenvectors

Diff mu X
(Debye)
-0.01200

Diff mu Y
(Debye)
-0.93500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
942.18800

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)
943.40700

IR Intesity
(km/mol)
12.22400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.53800

Frequency
(cm-1)
1022.16400

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)
1029.44400

IR Intesity
(km/mol)
3.13500

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
-0.27200

Frequency
(cm-1)
1041.75500

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)
1050.85300

IR Intesity
(km/mol)
0.80400

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.13800

Frequency
(cm-1)
1055.20300

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)
1076.81500

IR Intesity
(km/mol)
95.18800

Eigenvectors

Diff mu X
(Debye)
-0.20300

Diff mu Y
(Debye)
-1.48700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1078.46700

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)
1079.23700

IR Intesity
(km/mol)
0.84700

Eigenvectors

Diff mu X
(Debye)
0.00000

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.14200

Frequency
(cm-1)
1084.13400

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)
1123.54600

IR Intesity
(km/mol)
63.78000

Eigenvectors

Diff mu X
(Debye)
-0.49100

Diff mu Y
(Debye)
1.12600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1164.90700

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)
1174.57600

IR Intesity
(km/mol)
125.78300

Eigenvectors

Diff mu X
(Debye)
-0.27300

Diff mu Y
(Debye)
1.70400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1174.68000

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)
1244.84400

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)
1250.64800

IR Intesity
(km/mol)
56.76900

Eigenvectors

Diff mu X
(Debye)
-0.19900

Diff mu Y
(Debye)
1.14200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1263.84200

IR Intesity
(km/mol)
249.19000

Eigenvectors

Diff mu X
(Debye)
-0.52000

Diff mu Y
(Debye)
-2.37200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1294.46700

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)
1318.67500

IR Intesity
(km/mol)
51.67800

Eigenvectors

Diff mu X
(Debye)
0.72200

Diff mu Y
(Debye)
0.83700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1334.37700

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)
1347.30300

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)
1354.44000

IR Intesity
(km/mol)
47.19200

Eigenvectors

Diff mu X
(Debye)
-0.90500

Diff mu Y
(Debye)
-0.54500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1358.29400

IR Intesity
(km/mol)
84.51300

Eigenvectors

Diff mu X
(Debye)
-0.33400

Diff mu Y
(Debye)
-1.37400

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1407.99700

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)
1420.22600

IR Intesity
(km/mol)
332.17500

Eigenvectors

Diff mu X
(Debye)
0.38500

Diff mu Y
(Debye)
-2.77700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1436.71300

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)
1455.59900

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)
1496.98600

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)
1498.10100

IR Intesity
(km/mol)
24.38100

Eigenvectors

Diff mu X
(Debye)
-0.60600

Diff mu Y
(Debye)
-0.45800

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1519.41400

IR Intesity
(km/mol)
49.99800

Eigenvectors

Diff mu X
(Debye)
0.16900

Diff mu Y
(Debye)
-1.07500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1550.14500

IR Intesity
(km/mol)
621.65900

Eigenvectors

Diff mu X
(Debye)
1.67100

Diff mu Y
(Debye)
-3.45200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1555.23300

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

Frequency
(cm-1)
1583.65900

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)
1588.51900

IR Intesity
(km/mol)
439.05400

Eigenvectors

Diff mu X
(Debye)
0.03900

Diff mu Y
(Debye)
-3.22300

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1603.25600

IR Intesity
(km/mol)
106.93200

Eigenvectors

Diff mu X
(Debye)
0.77500

Diff mu Y
(Debye)
-1.38900

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1614.02400

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)
1619.27800

IR Intesity
(km/mol)
376.60900

Eigenvectors

Diff mu X
(Debye)
1.90900

Diff mu Y
(Debye)
2.29500

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
1651.21900

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)
3211.65800

IR Intesity
(km/mol)
3.84300

Eigenvectors

Diff mu X
(Debye)
0.27800

Diff mu Y
(Debye)
-0.11700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3211.66500

IR Intesity
(km/mol)
0.07200

Eigenvectors

Diff mu X
(Debye)
0.03800

Diff mu Y
(Debye)
-0.01600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3219.60800

IR Intesity
(km/mol)
3.84900

Eigenvectors

Diff mu X
(Debye)
0.29200

Diff mu Y
(Debye)
-0.07700

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3219.67100

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00200

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3228.33700

IR Intesity
(km/mol)
0.00100

Eigenvectors

Diff mu X
(Debye)
0.00500

Diff mu Y
(Debye)
0.00200

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3228.44200

IR Intesity
(km/mol)
6.92200

Eigenvectors

Diff mu X
(Debye)
0.37400

Diff mu Y
(Debye)
0.15600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3239.85500

IR Intesity
(km/mol)
0.00000

Eigenvectors

Diff mu X
(Debye)
0.00100

Diff mu Y
(Debye)
0.00000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3239.94600

IR Intesity
(km/mol)
0.12800

Eigenvectors

Diff mu X
(Debye)
0.04900

Diff mu Y
(Debye)
-0.02600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3250.11200

IR Intesity
(km/mol)
0.52400

Eigenvectors

Diff mu X
(Debye)
-0.01400

Diff mu Y
(Debye)
0.11000

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3250.11700

IR Intesity
(km/mol)
10.56600

Eigenvectors

Diff mu X
(Debye)
-0.06300

Diff mu Y
(Debye)
0.49600

Diff mu Z
(Debye)
0.00000

Frequency
(cm-1)
3256.42200

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)
3256.74900

IR Intesity
(km/mol)
1.89000

Eigenvectors

Diff mu X
(Debye)
0.21100

Diff mu Y
(Debye)
-0.01400

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