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Hexacene- (C26H16-)
Electronic States :

Energy
(eV)

-1000.71261

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03698
b
0.00235
c
0.00221

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

28.17450

0.24120

B3U

Infos

# 2

58.58240

0.00000

AU

Infos

# 3

76.79060

0.00000

B1G

Infos

# 4

89.03230

1.56260

B1U

Infos

# 5

124.92350

0.00000

B2G

Infos

# 6

146.31900

0.67840

B3U

Infos

# 7

186.86530

0.00000

B3G

Infos

# 8

198.40370

0.00000

AU

Infos

# 9

223.67560

0.00000

AG

Infos

# 10

228.09130

0.00000

B1G

Infos

# 11

281.78280

0.00000

B2G

Infos

# 12

291.86640

0.49370

B1U

Infos

# 13

327.31100

0.13760

B3U

Infos

# 14

358.12390

0.00000

AU

Infos

# 15

359.26940

0.00000

B1G

Infos

# 16

386.80330

0.00000

B3G

Infos

# 17

423.91730

59.87950

B2U

Infos

# 18

467.67760

12.30980

B3U

Infos

# 19

472.19410

25.49900

B3U

Infos

# 20

472.20890

0.00000

B1G

Infos

# 21

472.81240

0.00000

B1G

Infos

# 22

473.61880

0.00420

B1U

Infos

# 23

475.17290

3.06900

B3U

Infos

# 24

490.21690

0.00000

B3G

Infos

# 25

561.06810

0.00000

B2G

Infos

# 26

562.04110

1.24820

B1U

Infos

# 27

568.12570

0.00000

AU

Infos

# 28

573.78860

0.00000

AG

Infos

# 29

624.51390

38.07590

B2U

Infos

# 30

634.14130

0.00000

AG

Infos

# 31

634.20200

0.03590

B2U

Infos

# 32

668.68700

0.00000

B3G

Infos

# 33

730.13990

0.00000

B1G

Infos

# 34

730.65260

0.00000

B2G

Infos

# 35

733.92210

110.86350

B3U

Infos

# 36

746.40140

0.00000

AU

Infos

# 37

752.89510

13.41940

B2U

Infos

# 38

755.89400

0.00000

AG

Infos

# 39

767.51400

0.00000

B2G

Infos

# 40

767.51950

0.00000

AG

Infos

# 41

783.95380

0.00000

AU

Infos

# 42

786.38250

0.00000

B1G

Infos

# 43

795.12930

0.00000

B2G

Infos

# 44

797.77290

0.00010

B1U

Infos

# 45

798.60410

0.00000

AU

Infos

# 46

820.46830

0.00000

B2G

Infos

# 47

834.16750

8.77700

B3U

Infos

# 48

837.37580

0.34160

B2U

Infos

# 49

837.51900

0.00000

B3G

Infos

# 50

840.23640

0.00000

AU

Infos

# 51

870.35890

0.00000

B1G

Infos

# 52

874.49950

0.00000

B2G

Infos

# 53

886.03630

176.66800

B3U

Infos

# 54

905.37340

0.00000

AG

Infos

# 55

907.73170

0.00000

AU

Infos

# 56

915.63850

2.04250

B1U

Infos

# 57

918.82760

0.00000

B2G

Infos

# 58

920.42880

0.00000

B3G

Infos

# 59

934.01390

0.00000

B1G

Infos

# 60

934.23550

28.75330

B3U

Infos

# 61

950.46650

0.00000

AU

Infos

# 62

950.51110

0.00000

B2G

Infos

# 63

1026.95580

29.03540

B2U

Infos

# 64

1027.53240

0.00000

AG

Infos

# 65

1133.09180

0.00000

B3G

Infos

# 66

1134.64210

21.36460

B1U

Infos

# 67

1160.02640

8.96920

B2U

Infos

# 68

1167.21820

0.00000

AG

Infos

# 69

1173.13860

0.00000

B3G

Infos

# 70

1180.84300

166.90330

B2U

Infos

# 71

1186.30010

1.33700

B1U

Infos

# 72

1202.70950

0.00000

AG

Infos

# 73

1211.81670

0.00000

B3G

Infos

# 74

1227.60030

286.40390

B2U

Infos

# 75

1270.74840

0.85900

B1U

Infos

# 76

1275.43300

0.00000

AG

Infos

# 77

1287.96220

0.02320

B1U

Infos

# 78

1289.72180

0.00000

B3G

Infos

# 79

1298.16700

0.00000

B3G

Infos

# 80

1301.40490

5.25320

B1U

Infos

# 81

1318.86820

29.59700

B1U

Infos

# 82

1333.06320

70.77550

B2U

Infos

# 83

1364.68980

0.00000

B3G

Infos

# 84

1409.66420

1.47460

B2U

Infos

# 85

1414.80290

0.92010

B1U

Infos

# 86

1419.62370

2350.81620

B2U

Infos

# 87

1423.77230

0.00000

AG

Infos

# 88

1429.29880

0.00000

AG

Infos

# 89

1430.06730

258.42970

B2U

Infos

# 90

1434.50280

0.00000

AG

Infos

# 91

1467.50490

0.00000

B3G

Infos

# 92

1470.38070

0.00000

AG

Infos

# 93

1492.67750

17.29030

B2U

Infos

# 94

1523.66700

0.00000

AG

Infos

# 95

1538.10170

0.00000

B3G

Infos

# 96

1545.86320

241.30060

B2U

Infos

# 97

1546.45890

0.00000

AG

Infos

# 98

1556.73240

0.25750

B1U

Infos

# 99

1574.66480

282.86140

B2U

Infos

# 100

1577.86450

0.00000

AG

Infos

# 101

1605.65580

39.73890

B1U

Infos

# 102

1614.77430

0.00000

B3G

Infos

# 103

1645.81590

0.39390

B1U

Infos

# 104

1651.48520

0.00000

B3G

Infos

# 105

3153.04010

0.00000

B3G

Infos

# 106

3153.30440

0.23070

B1U

Infos

# 107

3154.33150

0.00000

B3G

Infos

# 108

3154.67520

0.28810

B2U

Infos

# 109

3156.05290

2.17560

B1U

Infos

# 110

3156.38200

0.00000

AG

Infos

# 111

3158.49190

0.00000

B3G

Infos

# 112

3158.62350

0.27610

B2U

Infos

# 113

3160.88130

0.00000

AG

Infos

# 114

3161.01010

103.62020

B1U

Infos

# 115

3163.08210

1.51210

B2U

Infos

# 116

3165.55450

0.00000

AG

Infos

# 117

3175.59790

0.00000

B3G

Infos

# 118

3175.63940

122.74270

B1U

Infos

# 119

3191.49380

238.64670

B2U

Infos

# 120

3191.73280

0.00000

AG

Infos