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Hexacene+ (C26H16+)
Electronic States :

Energy
(eV)

-1000.44055

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03675
b
0.00238
c
0.00224

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

27.11050

0.37150

B3U

Infos

# 2

60.65650

0.00000

AU

Infos

# 3

73.71610

0.00000

B1G

Infos

# 4

88.56860

1.02850

B1U

Infos

# 5

126.00450

0.00000

B2G

Infos

# 6

140.46810

1.44900

B3U

Infos

# 7

189.51790

0.00000

B3G

Infos

# 8

200.35700

0.00000

AU

Infos

# 9

221.54450

0.00000

B1G

Infos

# 10

223.92680

0.00000

AG

Infos

# 11

286.64700

0.00000

B2G

Infos

# 12

295.56770

0.12150

B1U

Infos

# 13

304.92980

0.55760

B3U

Infos

# 14

386.24830

0.00000

B1G

Infos

# 15

386.94120

0.00000

AU

Infos

# 16

388.73260

0.00000

B3G

Infos

# 17

426.09110

1.30300

B2U

Infos

# 18

451.65050

37.95920

B3U

Infos

# 19

457.92590

0.05660

B3U

Infos

# 20

470.80580

0.00000

B1G

Infos

# 21

472.72710

0.12180

B1U

Infos

# 22

480.55390

16.60090

B3U

Infos

# 23

481.38020

0.00000

B3G

Infos

# 24

482.79030

0.00000

B1G

Infos

# 25

524.17060

0.00000

B2G

Infos

# 26

543.74090

0.00000

AU

Infos

# 27

557.01420

4.41850

B1U

Infos

# 28

573.15260

0.00000

AG

Infos

# 29

623.51500

1.34440

B2U

Infos

# 30

632.95200

0.00000

AG

Infos

# 31

633.63290

0.00540

B2U

Infos

# 32

670.31270

0.00000

B3G

Infos

# 33

714.33120

0.00000

B2G

Infos

# 34

752.00900

0.00000

AU

Infos

# 35

755.12060

2.89910

B2U

Infos

# 36

763.63770

0.00000

AG

Infos

# 37

765.72950

0.00000

B1G

Infos

# 38

766.41380

102.98480

B3U

Infos

# 39

772.65020

0.00000

AG

Infos

# 40

776.29640

0.00000

B2G

Infos

# 41

794.74620

0.00000

AU

Infos

# 42

799.55440

0.00000

B2G

Infos

# 43

801.94800

0.00060

B1U

Infos

# 44

844.48420

0.01590

B2U

Infos

# 45

846.98470

0.00000

B3G

Infos

# 46

858.62030

0.00000

AU

Infos

# 47

866.26140

0.00000

B1G

Infos

# 48

866.58760

0.00000

B2G

Infos

# 49

890.43950

0.00000

AU

Infos

# 50

902.43620

25.31690

B3U

Infos

# 51

912.79120

0.00000

AG

Infos

# 52

919.84930

1.62650

B1U

Infos

# 53

922.04810

0.00000

B2G

Infos

# 54

923.34930

0.00000

B3G

Infos

# 55

936.59750

0.00000

B1G

Infos

# 56

949.82210

0.00000

AU

Infos

# 57

960.65040

95.24860

B3U

Infos

# 58

966.85850

0.00000

B2G

Infos

# 59

989.64460

0.00000

B1G

Infos

# 60

989.96050

16.88290

B3U

Infos

# 61

1012.79930

0.00000

AU

Infos

# 62

1012.80460

0.00000

B2G

Infos

# 63

1034.21510

5.93090

B2U

Infos

# 64

1034.68630

0.00000

AG

Infos

# 65

1150.87930

0.00000

B3G

Infos

# 66

1152.64450

8.87940

B1U

Infos

# 67

1172.75820

73.95300

B2U

Infos

# 68

1188.85070

0.00000

B3G

Infos

# 69

1189.34620

0.00000

AG

Infos

# 70

1194.66430

246.39350

B2U

Infos

# 71

1205.96180

5.56260

B1U

Infos

# 72

1211.29220

0.00000

AG

Infos

# 73

1227.80900

0.00000

B3G

Infos

# 74

1238.58700

275.45930

B2U

Infos

# 75

1286.51050

0.38240

B1U

Infos

# 76

1289.80550

0.00000

AG

Infos

# 77

1301.09300

0.50910

B1U

Infos

# 78

1305.32860

0.00000

B3G

Infos

# 79

1310.31730

0.00000

B3G

Infos

# 80

1318.54660

2.90820

B1U

Infos

# 81

1334.86120

46.95810

B1U

Infos

# 82

1349.53630

57.86940

B2U

Infos

# 83

1381.87060

0.00000

B3G

Infos

# 84

1417.43260

73.79410

B2U

Infos

# 85

1429.33440

6.32100

B1U

Infos

# 86

1436.29140

0.00000

AG

Infos

# 87

1436.73300

1596.01500

B2U

Infos

# 88

1442.46980

0.00000

AG

Infos

# 89

1446.92350

361.68650

B2U

Infos

# 90

1451.96060

0.00000

AG

Infos

# 91

1477.72160

0.00000

AG

Infos

# 92

1482.19150

0.00000

B3G

Infos

# 93

1499.61600

37.14370

B2U

Infos

# 94

1529.09770

0.00000

AG

Infos

# 95

1546.62570

674.69350

B2U

Infos

# 96

1558.00140

0.00000

B3G

Infos

# 97

1558.77570

0.00000

AG

Infos

# 98

1569.84460

1.84820

B1U

Infos

# 99

1580.47070

221.72690

B2U

Infos

# 100

1585.99190

0.00000

AG

Infos

# 101

1625.86130

0.00000

B3G

Infos

# 102

1631.08890

0.72820

B1U

Infos

# 103

1658.85150

13.28390

B1U

Infos

# 104

1665.06310

0.00000

B3G

Infos

# 105

3191.19620

0.00000

B3G

Infos

# 106

3192.67790

0.31390

B1U

Infos

# 107

3193.14500

0.08090

B2U

Infos

# 108

3194.39280

0.00000

B3G

Infos

# 109

3194.69570

0.00000

AG

Infos

# 110

3195.39120

0.68050

B1U

Infos

# 111

3196.56930

0.35130

B2U

Infos

# 112

3198.21370

0.00000

AG

Infos

# 113

3198.63030

0.25050

B1U

Infos

# 114

3198.68340

0.00000

B3G

Infos

# 115

3202.40390

3.55390

B2U

Infos

# 116

3202.51180

0.00000

AG

Infos

# 117

3215.19530

0.00000

B3G

Infos

# 118

3215.20260

10.79960

B1U

Infos

# 119

3226.03530

25.92980

B2U

Infos

# 120

3226.07530

0.00000

AG

Infos