Loading...
Dibenzo[cd,lm]perylene- (C26H14-)
Electronic States :

Energy
(eV)

-999.55005

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01858
b
0.00461
c
0.00369

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.64000

0.00000

AU

Infos

# 2

48.05020

0.07960

B3U

Infos

# 3

101.99560

0.00000

B2G

Infos

# 4

173.01800

0.00000

B1G

Infos

# 5

181.17080

2.46320

B2U

Infos

# 6

189.31820

0.00000

AU

Infos

# 7

192.88810

3.59740

B3U

Infos

# 8

219.72110

0.00000

B2G

Infos

# 9

242.18140

8.89320

B3U

Infos

# 10

278.82520

0.00000

AG

Infos

# 11

310.77720

0.00000

B1G

Infos

# 12

336.15080

0.00000

B3G

Infos

# 13

352.95950

0.00000

B2G

Infos

# 14

389.34900

0.00000

AU

Infos

# 15

445.46170

0.00000

B3G

Infos

# 16

452.69070

3.08250

B2U

Infos

# 17

472.71440

18.26730

B1U

Infos

# 18

481.33950

0.00000

AG

Infos

# 19

503.06150

0.00000

B1G

Infos

# 20

504.55810

0.00000

B3G

Infos

# 21

506.05010

1.02440

B3U

Infos

# 22

508.86420

0.00000

B2G

Infos

# 23

515.79690

0.41260

B2U

Infos

# 24

527.25580

2.52240

B3U

Infos

# 25

555.79880

44.95670

B1U

Infos

# 26

565.86130

0.00000

AG

Infos

# 27

568.55450

0.00000

B2G

Infos

# 28

576.25110

0.00000

AU

Infos

# 29

594.56010

0.00000

B3G

Infos

# 30

674.32740

0.00000

B1G

Infos

# 31

681.62680

1.62660

B1U

Infos

# 32

690.74090

0.13730

B2U

Infos

# 33

698.28430

51.66310

B3U

Infos

# 34

700.29500

0.00000

AG

Infos

# 35

715.86710

0.00000

AU

Infos

# 36

729.75460

0.00000

B2G

Infos

# 37

731.08710

14.72330

B3U

Infos

# 38

744.14160

0.00000

B2G

Infos

# 39

781.06210

0.00000

B1G

Infos

# 40

791.15170

4.31390

B1U

Infos

# 41

792.59120

0.00000

AU

Infos

# 42

818.60360

195.58500

B3U

Infos

# 43

821.75870

0.00000

AG

Infos

# 44

834.32150

16.33560

B1U

Infos

# 45

842.37190

0.00000

AU

Infos

# 46

842.76440

0.00000

B3G

Infos

# 47

843.65090

0.00000

B1G

Infos

# 48

864.97850

0.00000

B2G

Infos

# 49

879.21050

50.24580

B3U

Infos

# 50

911.13930

0.00000

AG

Infos

# 51

920.70010

0.00000

B2G

Infos

# 52

930.02550

0.00000

AU

Infos

# 53

938.98960

0.57560

B3U

Infos

# 54

940.07510

0.00000

B1G

Infos

# 55

944.88740

0.00000

B2G

Infos

# 56

946.62870

0.15220

B3U

Infos

# 57

962.83110

3.37460

B2U

Infos

# 58

1062.86600

70.40170

B1U

Infos

# 59

1069.02130

0.00000

B3G

Infos

# 60

1083.85150

0.00000

B2G

Infos

# 61

1090.93950

0.00000

AG

Infos

# 62

1119.03590

9.35870

B1U

Infos

# 63

1128.72750

15.85690

B2U

Infos

# 64

1147.24440

0.00000

B3G

Infos

# 65

1163.61600

19.53790

B1U

Infos

# 66

1164.35990

0.00000

AG

Infos

# 67

1182.75060

0.00000

B3G

Infos

# 68

1183.53470

3.67010

B2U

Infos

# 69

1196.51290

0.00000

B3G

Infos

# 70

1211.46110

18.09790

B2U

Infos

# 71

1237.05660

5.27840

B2U

Infos

# 72

1238.70820

0.00000

B3G

Infos

# 73

1258.74020

77.42130

B1U

Infos

# 74

1273.24300

0.00000

AG

Infos

# 75

1304.37520

0.00000

AG

Infos

# 76

1317.91090

0.00000

AG

Infos

# 77

1326.18720

15.89600

B2U

Infos

# 78

1355.38200

289.28450

B1U

Infos

# 79

1361.25040

181.86330

B2U

Infos

# 80

1370.15250

0.00000

B3G

Infos

# 81

1389.57170

19.76050

B1U

Infos

# 82

1404.87980

7.10710

B2U

Infos

# 83

1405.41970

0.00000

B3G

Infos

# 84

1418.03250

0.00000

AG

Infos

# 85

1433.02670

0.00000

B3G

Infos

# 86

1433.45610

16.27240

B1U

Infos

# 87

1450.18560

4.44790

B2U

Infos

# 88

1484.31710

0.00000

AG

Infos

# 89

1504.22870

0.00000

B3G

Infos

# 90

1505.74680

0.09560

B2U

Infos

# 91

1524.42650

0.00000

AG

Infos

# 92

1531.25630

1.42900

B1U

Infos

# 93

1561.63740

1.37610

B2U

Infos

# 94

1592.03690

202.44470

B1U

Infos

# 95

1596.99630

0.00000

B3G

Infos

# 96

1598.96240

0.00000

AG

Infos

# 97

1614.51350

0.00000

B3G

Infos

# 98

1621.34370

47.42740

B2U

Infos

# 99

1632.77320

368.37610

B1U

Infos

# 100

1640.98960

0.00000

AG

Infos

# 101

3151.73060

71.92350

B1U

Infos

# 102

3151.95900

0.00000

AG

Infos

# 103

3163.51440

0.00000

B3G

Infos

# 104

3163.79470

14.04340

B1U

Infos

# 105

3165.75130

15.33500

B2U

Infos

# 106

3166.62460

0.00000

AG

Infos

# 107

3172.58280

0.00000

B3G

Infos

# 108

3173.03580

86.56560

B2U

Infos

# 109

3184.10200

172.49020

B1U

Infos

# 110

3184.69210

0.00000

AG

Infos

# 111

3194.65390

0.00000

B3G

Infos

# 112

3195.26250

11.18590

B1U

Infos

# 113

3213.99630

97.00110

B2U

Infos

# 114

3215.00080

0.00000

AG

Infos