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Perylene++ (C20H12++)
Electronic States :

Energy
(eV)

-768.94715

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02046
b
0.01116
c
0.00722

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

56.46210

0.00000

AU

Infos

# 2

89.14090

3.05380

B3U

Infos

# 3

149.40640

0.00000

B2G

Infos

# 4

167.71140

10.94210

B3U

Infos

# 5

199.41140

0.00000

B1G

Infos

# 6

247.35100

1.41780

B2U

Infos

# 7

253.20100

0.00000

AU

Infos

# 8

266.63390

0.00000

B2G

Infos

# 9

356.27420

0.00000

AG

Infos

# 10

369.71110

0.00000

B3G

Infos

# 11

403.39980

0.00000

B1G

Infos

# 12

429.14670

0.00000

AG

Infos

# 13

431.48080

12.15030

B3U

Infos

# 14

433.17340

0.00000

B2G

Infos

# 15

459.25910

0.20300

B1U

Infos

# 16

486.36330

0.00000

AU

Infos

# 17

512.11080

3.82560

B2U

Infos

# 18

519.09690

4.57120

B3U

Infos

# 19

523.49930

0.00000

B3G

Infos

# 20

555.03670

0.00000

AG

Infos

# 21

575.81210

15.42390

B1U

Infos

# 22

605.41730

0.00000

B1G

Infos

# 23

619.44290

0.00000

B3G

Infos

# 24

643.56170

0.00000

B2G

Infos

# 25

665.49300

0.00000

AU

Infos

# 26

731.75230

0.00000

B2G

Infos

# 27

732.46800

65.46870

B3U

Infos

# 28

758.79680

24.76360

B2U

Infos

# 29

798.04590

1.98280

B1U

Infos

# 30

801.37190

0.00000

B1G

Infos

# 31

803.59630

0.00000

AG

Infos

# 32

819.84130

39.02920

B1U

Infos

# 33

828.12240

0.00000

AU

Infos

# 34

835.37680

105.91860

B3U

Infos

# 35

843.37340

0.00000

B2G

Infos

# 36

946.38040

0.00000

B3G

Infos

# 37

961.59530

0.00000

AU

Infos

# 38

969.86970

0.00000

B1G

Infos

# 39

986.73270

0.00000

B2G

Infos

# 40

994.91020

5.39140

B3U

Infos

# 41

1017.90040

0.00000

AG

Infos

# 42

1023.50130

0.00000

AU

Infos

# 43

1029.82940

0.00000

B1G

Infos

# 44

1034.24120

0.00000

B2G

Infos

# 45

1035.99010

0.12550

B3U

Infos

# 46

1039.76850

43.56310

B2U

Infos

# 47

1088.39130

0.00000

B3G

Infos

# 48

1119.20500

5.67960

B1U

Infos

# 49

1134.44720

0.00000

AG

Infos

# 50

1136.21020

38.63410

B2U

Infos

# 51

1160.62530

0.00000

B3G

Infos

# 52

1184.41480

6.01030

B1U

Infos

# 53

1210.78250

0.00000

B3G

Infos

# 54

1229.00630

79.97080

B2U

Infos

# 55

1243.99410

0.00000

AG

Infos

# 56

1254.26560

11.26940

B1U

Infos

# 57

1257.96140

59.22230

B2U

Infos

# 58

1266.63120

0.00000

B3G

Infos

# 59

1317.29710

0.00000

AG

Infos

# 60

1361.86910

170.52510

B2U

Infos

# 61

1385.67410

516.31700

B1U

Infos

# 62

1412.30700

0.00000

AG

Infos

# 63

1419.86440

2.16180

B1U

Infos

# 64

1428.85800

62.85370

B2U

Infos

# 65

1448.48490

0.00000

AG

Infos

# 66

1462.51880

0.00000

B3G

Infos

# 67

1473.47400

0.00000

B3G

Infos

# 68

1474.98200

35.26590

B2U

Infos

# 69

1477.03710

9.32260

B1U

Infos

# 70

1514.25200

51.11800

B2U

Infos

# 71

1521.42240

0.00000

AG

Infos

# 72

1556.48030

226.33630

B1U

Infos

# 73

1564.36600

0.00000

AG

Infos

# 74

1575.23200

0.00000

B3G

Infos

# 75

1605.33670

0.00000

B3G

Infos

# 76

1619.47900

412.17050

B1U

Infos

# 77

1620.53650

55.53580

B2U

Infos

# 78

1651.21860

0.00000

AG

Infos

# 79

3210.71710

0.00000

B3G

Infos

# 80

3210.75730

0.01060

B2U

Infos

# 81

3213.07740

14.79270

B1U

Infos

# 82

3213.22060

0.00000

AG

Infos

# 83

3229.72420

18.50360

B1U

Infos

# 84

3230.02090

0.00000

B3G

Infos

# 85

3233.06560

16.40490

B2U

Infos

# 86

3233.30810

0.00000

AG

Infos

# 87

3240.86310

0.00000

B3G

Infos

# 88

3240.95480

3.84410

B1U

Infos

# 89

3257.76560

7.24200

B2U

Infos

# 90

3258.55890

0.00000

AG

Infos