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Pyrene++ (C16H10++)
Electronic States :

Energy
(eV)

-615.19907

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03296
b
0.01856
c
0.01188

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

93.03050

3.02630

B3U

Infos

# 2

138.88090

0.00000

AU

Infos

# 3

209.70530

18.41510

B3U

Infos

# 4

227.90130

0.00000

B2G

Infos

# 5

230.03480

0.00000

B1G

Infos

# 6

352.61570

0.63480

B2U

Infos

# 7

375.24270

0.00000

AU

Infos

# 8

405.44020

0.08930

B3U

Infos

# 9

408.87720

0.00000

AG

Infos

# 10

454.86010

0.00000

B3G

Infos

# 11

455.74740

0.00000

B2G

Infos

# 12

466.99280

0.00000

B2G

Infos

# 13

475.62540

11.91850

B1U

Infos

# 14

502.13500

0.00000

B3G

Infos

# 15

528.63200

0.00000

B1G

Infos

# 16

528.89760

2.61930

B2U

Infos

# 17

591.90840

0.00000

AG

Infos

# 18

671.60530

1.06640

B1U

Infos

# 19

679.53060

0.00000

AU

Infos

# 20

704.25670

23.30360

B3U

Infos

# 21

736.68280

0.00000

B3G

Infos

# 22

775.89500

0.00000

B2G

Infos

# 23

785.43810

18.98280

B3U

Infos

# 24

792.47610

9.37120

B1U

Infos

# 25

802.86570

0.00000

AG

Infos

# 26

820.90560

0.00000

B2G

Infos

# 27

841.51100

0.00000

B1G

Infos

# 28

889.48680

111.87730

B3U

Infos

# 29

944.56990

0.00000

AU

Infos

# 30

961.22800

0.00000

B1G

Infos

# 31

961.97120

12.08680

B2U

Infos

# 32

982.03190

107.17390

B1U

Infos

# 33

995.94210

0.00000

B2G

Infos

# 34

1013.20050

0.00000

AU

Infos

# 35

1013.43900

5.01640

B3U

Infos

# 36

1020.87230

0.00000

B2G

Infos

# 37

1053.38430

151.02800

B1U

Infos

# 38

1063.23110

0.00000

AG

Infos

# 39

1137.52450

0.00000

B3G

Infos

# 40

1152.60520

1.30060

B2U

Infos

# 41

1176.13180

0.00000

AG

Infos

# 42

1188.59370

5.95810

B2U

Infos

# 43

1201.76150

0.00000

B3G

Infos

# 44

1228.54270

27.83470

B1U

Infos

# 45

1243.58660

0.15320

B2U

Infos

# 46

1270.00130

0.00000

B3G

Infos

# 47

1284.86610

0.00000

AG

Infos

# 48

1365.69550

213.55210

B2U

Infos

# 49

1382.44510

24.89360

B1U

Infos

# 50

1385.99940

0.00000

AG

Infos

# 51

1436.71130

0.00000

B3G

Infos

# 52

1456.33980

0.00000

B3G

Infos

# 53

1464.34960

0.41040

B2U

Infos

# 54

1467.75190

89.02000

B1U

Infos

# 55

1483.50670

413.16970

B1U

Infos

# 56

1489.73920

2.23380

B2U

Infos

# 57

1490.31870

0.00000

AG

Infos

# 58

1508.71850

0.00000

B3G

Infos

# 59

1508.79150

263.10440

B2U

Infos

# 60

1550.20850

0.00000

AG

Infos

# 61

1618.85180

0.00000

B3G

Infos

# 62

1681.59550

0.00000

AG

Infos

# 63

3213.88260

0.02340

B1U

Infos

# 64

3214.68170

0.00000

AG

Infos

# 65

3215.10550

0.00000

B3G

Infos

# 66

3215.64480

5.23050

B1U

Infos

# 67

3218.39810

15.20340

B2U

Infos

# 68

3218.65230

0.00000

B3G

Infos

# 69

3226.15680

0.00000

AG

Infos

# 70

3226.21050

31.67520

B2U

Infos

# 71

3227.97820

47.49090

B1U

Infos

# 72

3228.39760

0.00000

AG

Infos