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Hexacene++ (C26H16++)
Electronic States :

Energy
(eV)

-1000.08056

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03681
b
0.00238
c
0.00223

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

27.54920

1.36460

B3U

Infos

# 2

59.64200

0.00000

AU

Infos

# 3

72.35100

0.00000

B1G

Infos

# 4

88.46690

1.48940

B1U

Infos

# 5

124.25960

0.00000

B2G

Infos

# 6

136.55350

1.15070

B3U

Infos

# 7

188.56100

0.00000

B3G

Infos

# 8

198.02090

0.00000

AU

Infos

# 9

213.44570

0.00000

B1G

Infos

# 10

222.29800

0.00000

AG

Infos

# 11

284.33700

0.00000

B2G

Infos

# 12

294.27420

0.04050

B1U

Infos

# 13

294.78560

0.72310

B3U

Infos

# 14

373.81560

0.00000

AU

Infos

# 15

376.18500

0.00000

B1G

Infos

# 16

386.31070

0.00000

B3G

Infos

# 17

421.37880

13.77560

B2U

Infos

# 18

440.70560

50.43650

B3U

Infos

# 19

444.94640

0.00000

B1G

Infos

# 20

453.07070

11.23820

B3U

Infos

# 21

465.61810

0.00000

B1G

Infos

# 22

471.67860

0.20750

B1U

Infos

# 23

480.86150

0.00000

B3G

Infos

# 24

481.67470

0.07540

B3U

Infos

# 25

503.39630

0.00000

B2G

Infos

# 26

521.43240

0.00000

AU

Infos

# 27

542.92610

2.92720

B1U

Infos

# 28

567.21430

0.00000

AG

Infos

# 29

612.78960

15.80380

B2U

Infos

# 30

622.27380

0.00000

AG

Infos

# 31

632.29900

2.25990

B2U

Infos

# 32

670.84790

0.00000

B3G

Infos

# 33

698.20000

0.00000

B2G

Infos

# 34

737.04490

0.00000

AU

Infos

# 35

754.04270

16.99420

B2U

Infos

# 36

763.76180

0.00000

B2G

Infos

# 37

770.66860

0.00000

AG

Infos

# 38

770.72420

0.00000

B1G

Infos

# 39

771.12580

102.10410

B3U

Infos

# 40

772.72910

0.00000

AG

Infos

# 41

778.48420

0.00000

AU

Infos

# 42

791.09140

0.00000

B2G

Infos

# 43

799.76180

0.17120

B1U

Infos

# 44

842.87180

0.00000

B3G

Infos

# 45

847.45320

1.95090

B2U

Infos

# 46

864.85060

0.00000

AU

Infos

# 47

870.71620

0.00000

B1G

Infos

# 48

875.49110

0.00000

B2G

Infos

# 49

900.16760

0.00000

AU

Infos

# 50

912.24630

7.65390

B3U

Infos

# 51

916.00550

0.00000

AG

Infos

# 52

918.14020

0.42170

B1U

Infos

# 53

921.96460

0.00000

B3G

Infos

# 54

930.63380

0.00000

B2G

Infos

# 55

945.85130

0.00000

B1G

Infos

# 56

958.66950

0.00000

AU

Infos

# 57

967.78320

87.49330

B3U

Infos

# 58

970.98280

0.00000

B2G

Infos

# 59

997.88590

0.00000

B1G

Infos

# 60

998.20440

13.68280

B3U

Infos

# 61

1025.39310

0.00000

AU

Infos

# 62

1025.40370

0.00000

B2G

Infos

# 63

1046.71920

25.56540

B2U

Infos

# 64

1046.82980

0.00000

AG

Infos

# 65

1138.67650

0.00000

B3G

Infos

# 66

1140.14120

0.83040

B1U

Infos

# 67

1178.19370

14.89380

B2U

Infos

# 68

1198.23510

0.00000

AG

Infos

# 69

1199.87430

2.51010

B1U

Infos

# 70

1201.12210

0.00000

B3G

Infos

# 71

1201.43990

243.47470

B2U

Infos

# 72

1221.60620

0.00000

AG

Infos

# 73

1226.02570

0.00000

B3G

Infos

# 74

1242.28190

381.96880

B2U

Infos

# 75

1265.56190

0.24720

B1U

Infos

# 76

1273.92840

0.00000

AG

Infos

# 77

1298.60580

5.71570

B1U

Infos

# 78

1305.73730

0.00000

B3G

Infos

# 79

1315.87370

0.00000

B3G

Infos

# 80

1321.53100

51.73430

B1U

Infos

# 81

1326.63800

197.08080

B2U

Infos

# 82

1326.69660

7.74270

B1U

Infos

# 83

1384.83150

0.00000

B3G

Infos

# 84

1400.15390

1283.92500

B2U

Infos

# 85

1424.01670

0.00000

AG

Infos

# 86

1431.89510

18.92860

B1U

Infos

# 87

1438.45600

1003.45210

B2U

Infos

# 88

1438.99010

0.00000

AG

Infos

# 89

1451.54830

105.41550

B2U

Infos

# 90

1465.68490

0.00000

AG

Infos

# 91

1470.47850

0.00000

B3G

Infos

# 92

1478.23340

0.00000

AG

Infos

# 93

1498.63700

163.56180

B2U

Infos

# 94

1531.81340

0.00000

AG

Infos

# 95

1547.15090

488.95490

B2U

Infos

# 96

1551.88900

3.76800

B1U

Infos

# 97

1558.67470

45.51010

B1U

Infos

# 98

1571.28070

0.00000

AG

Infos

# 99

1579.48430

94.35180

B2U

Infos

# 100

1585.98420

0.00000

AG

Infos

# 101

1586.51860

0.00000

B3G

Infos

# 102

1590.22820

0.00000

B3G

Infos

# 103

1622.80650

22.73140

B1U

Infos

# 104

1630.65770

0.00000

B3G

Infos

# 105

3199.85740

0.00000

B3G

Infos

# 106

3200.35810

1.46670

B1U

Infos

# 107

3201.88790

0.01790

B2U

Infos

# 108

3202.03910

0.00000

B3G

Infos

# 109

3202.44960

0.00000

AG

Infos

# 110

3203.65550

7.30680

B1U

Infos

# 111

3204.18570

0.12750

B2U

Infos

# 112

3206.32880

0.00000

AG

Infos

# 113

3209.41160

2.99120

B1U

Infos

# 114

3209.45470

0.00000

B3G

Infos

# 115

3212.20290

2.16580

B2U

Infos

# 116

3212.23180

0.00000

AG

Infos

# 117

3224.60180

0.49550

B1U

Infos

# 118

3224.62200

0.00000

B3G

Infos

# 119

3234.10600

3.18060

B2U

Infos

# 120

3234.11210

0.00000

AG

Infos