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Hexacene (C26H16)
Electronic States :

Energy
(eV)

-1000.65208

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03673
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

27.74140

0.28940

B3U

Infos

# 2

60.64460

0.00000

AU

Infos

# 3

75.66590

0.00000

B1G

Infos

# 4

89.89770

0.97550

B1U

Infos

# 5

125.28530

0.00000

B2G

Infos

# 6

144.59600

1.01610

B3U

Infos

# 7

188.80630

0.00000

B3G

Infos

# 8

198.39670

0.00000

AU

Infos

# 9

224.37110

0.00000

AG

Infos

# 10

227.79740

0.00000

B1G

Infos

# 11

283.57290

0.00000

B2G

Infos

# 12

294.03970

0.27000

B1U

Infos

# 13

312.24650

0.20420

B3U

Infos

# 14

378.26320

0.00000

B1G

Infos

# 15

378.86720

0.00000

AU

Infos

# 16

388.32100

0.00000

B3G

Infos

# 17

426.96480

8.39730

B2U

Infos

# 18

472.33590

42.17090

B3U

Infos

# 19

473.69470

0.00000

B1G

Infos

# 20

474.16890

0.05100

B1U

Infos

# 21

474.27390

3.65440

B3U

Infos

# 22

480.17280

0.00000

B1G

Infos

# 23

481.25090

3.17600

B3U

Infos

# 24

489.47750

0.00000

B3G

Infos

# 25

536.01980

0.00000

B2G

Infos

# 26

552.79320

0.00000

AU

Infos

# 27

557.86040

3.20710

B1U

Infos

# 28

575.28630

0.00000

AG

Infos

# 29

625.07540

10.10810

B2U

Infos

# 30

636.85470

0.00000

AG

Infos

# 31

642.15720

0.01580

B2U

Infos

# 32

668.73660

0.00000

B3G

Infos

# 33

729.01910

0.00000

B2G

Infos

# 34

749.53550

0.00000

B1G

Infos

# 35

749.72170

5.48940

B2U

Infos

# 36

752.83600

99.11260

B3U

Infos

# 37

758.28580

0.00000

AU

Infos

# 38

764.25470

0.00000

AG

Infos

# 39

766.36790

0.00000

AG

Infos

# 40

780.35120

0.00000

B2G

Infos

# 41

794.65410

0.00000

AU

Infos

# 42

798.80960

0.00420

B1U

Infos

# 43

799.26860

0.00000

B2G

Infos

# 44

830.50580

0.00000

B1G

Infos

# 45

838.65310

0.12140

B2U

Infos

# 46

841.66080

0.00000

AU

Infos

# 47

841.99820

0.00000

B3G

Infos

# 48

848.44230

0.00000

B2G

Infos

# 49

871.11130

0.00000

AU

Infos

# 50

876.38630

22.88620

B3U

Infos

# 51

904.85290

0.00000

B2G

Infos

# 52

907.18130

0.00000

AG

Infos

# 53

913.51450

0.00000

B1G

Infos

# 54

920.34900

2.44740

B1U

Infos

# 55

924.47350

0.00000

B3G

Infos

# 56

934.17750

0.00000

AU

Infos

# 57

936.73580

140.21720

B3U

Infos

# 58

947.52380

0.00000

B2G

Infos

# 59

975.18950

0.00000

B1G

Infos

# 60

975.46120

16.69200

B3U

Infos

# 61

989.94070

0.00000

AU

Infos

# 62

989.95310

0.00000

B2G

Infos

# 63

1016.79950

12.49870

B2U

Infos

# 64

1018.06490

0.00000

AG

Infos

# 65

1132.65450

1.05710

B2U

Infos

# 66

1148.34970

0.00000

B3G

Infos

# 67

1150.12580

13.59580

B1U

Infos

# 68

1179.56250

0.00000

AG

Infos

# 69

1183.94850

0.02050

B2U

Infos

# 70

1193.81080

0.00000

B3G

Infos

# 71

1202.11850

0.00000

AG

Infos

# 72

1202.64920

2.44110

B1U

Infos

# 73

1219.04770

0.00000

B3G

Infos

# 74

1234.34090

2.50620

B2U

Infos

# 75

1268.99920

0.41760

B1U

Infos

# 76

1280.51600

0.00000

AG

Infos

# 77

1295.90270

0.01640

B1U

Infos

# 78

1297.88370

0.00000

B3G

Infos

# 79

1309.53190

0.00000

B3G

Infos

# 80

1317.63870

5.84520

B1U

Infos

# 81

1331.92390

20.27930

B1U

Infos

# 82

1352.92830

0.29530

B2U

Infos

# 83

1365.02640

14.78570

B2U

Infos

# 84

1382.13200

0.00000

B3G

Infos

# 85

1416.56860

1.83700

B1U

Infos

# 86

1426.75570

0.00000

AG

Infos

# 87

1440.50920

0.00000

AG

Infos

# 88

1443.30210

1.03090

B2U

Infos

# 89

1445.01120

0.00000

AG

Infos

# 90

1454.23930

7.84000

B2U

Infos

# 91

1479.30620

0.00000

AG

Infos

# 92

1480.92030

0.00000

B3G

Infos

# 93

1489.92070

0.01540

B2U

Infos

# 94

1539.86010

0.00000

AG

Infos

# 95

1562.33280

0.00000

AG

Infos

# 96

1568.16970

2.24660

B2U

Infos

# 97

1586.03490

3.75180

B2U

Infos

# 98

1588.72700

0.00000

AG

Infos

# 99

1589.96370

0.48250

B1U

Infos

# 100

1631.37730

0.00000

B3G

Infos

# 101

1638.31290

0.00000

B3G

Infos

# 102

1666.02010

0.02560

B1U

Infos

# 103

1678.90570

9.76540

B1U

Infos

# 104

1685.31970

0.00000

B3G

Infos

# 105

3176.70460

0.00000

B3G

Infos

# 106

3177.55120

1.21180

B1U

Infos

# 107

3178.48210

0.37830

B2U

Infos

# 108

3178.83050

0.00000

B3G

Infos

# 109

3179.74920

0.00000

AG

Infos

# 110

3180.03460

0.02970

B1U

Infos

# 111

3181.21810

0.00000

B3G

Infos

# 112

3181.83700

2.11260

B2U

Infos

# 113

3182.59150

34.73890

B1U

Infos

# 114

3184.03610

0.00000

AG

Infos

# 115

3185.49120

12.36660

B2U

Infos

# 116

3186.63880

0.00000

AG

Infos

# 117

3199.03470

0.00000

B3G

Infos

# 118

3199.05880

51.66360

B1U

Infos

# 119

3211.63370

82.78280

B2U

Infos

# 120

3211.73780

0.00000

AG

Infos