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Hexacene++ (C26H16++)
Electronic States :

Energy
(eV)

-1000.09887

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03672
b
0.00239
c
0.00224

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

26.99400

0.67520

B3U

Infos

# 2

60.77860

0.00000

AU

Infos

# 3

72.19870

0.00000

B1G

Infos

# 4

92.59890

0.03820

B1U

Infos

# 5

125.55270

0.00000

B2G

Infos

# 6

136.50460

1.69670

B3U

Infos

# 7

192.54410

0.00000

B3G

Infos

# 8

200.40740

0.00000

AU

Infos

# 9

214.42700

0.00000

B1G

Infos

# 10

223.39170

0.00000

AG

Infos

# 11

287.97080

0.00000

B2G

Infos

# 12

293.92080

0.76320

B3U

Infos

# 13

298.75130

0.54830

B1U

Infos

# 14

386.02480

0.00000

B3G

Infos

# 15

390.88340

0.00000

AU

Infos

# 16

395.23520

0.00000

B1G

Infos

# 17

424.81260

0.11290

B2U

Infos

# 18

438.07680

56.62930

B3U

Infos

# 19

443.69300

0.50480

B3U

Infos

# 20

462.80920

0.00000

B1G

Infos

# 21

464.52520

0.00000

B3G

Infos

# 22

472.41980

0.27750

B1U

Infos

# 23

481.82120

9.21700

B3U

Infos

# 24

486.64300

0.00000

B1G

Infos

# 25

507.16320

0.00000

B2G

Infos

# 26

532.60970

0.00000

AU

Infos

# 27

559.96260

0.66290

B1U

Infos

# 28

570.55660

0.00000

AG

Infos

# 29

619.10310

3.58800

B2U

Infos

# 30

627.44640

0.00000

AG

Infos

# 31

628.66380

0.02420

B2U

Infos

# 32

672.99890

0.00000

B3G

Infos

# 33

697.86750

0.00000

B2G

Infos

# 34

742.54460

0.00000

AU

Infos

# 35

754.56040

3.93840

B2U

Infos

# 36

762.57180

0.00000

AG

Infos

# 37

770.68550

0.00000

B2G

Infos

# 38

773.66550

0.00000

AG

Infos

# 39

776.49940

105.31490

B3U

Infos

# 40

776.85620

0.00000

B1G

Infos

# 41

789.85720

0.00000

AU

Infos

# 42

797.71010

0.00000

B2G

Infos

# 43

804.36790

0.18310

B1U

Infos

# 44

846.80470

7.42220

B2U

Infos

# 45

853.79720

0.00000

B3G

Infos

# 46

874.99490

0.00000

AU

Infos

# 47

882.05750

0.00000

B2G

Infos

# 48

903.61220

0.00000

B1G

Infos

# 49

910.89330

0.00000

AU

Infos

# 50

914.57260

0.00000

AG

Infos

# 51

918.67110

0.23220

B1U

Infos

# 52

921.09880

0.00000

B3G

Infos

# 53

931.67510

21.41800

B3U

Infos

# 54

943.24880

0.00000

B2G

Infos

# 55

964.05760

0.00000

B1G

Infos

# 56

973.29350

0.00000

AU

Infos

# 57

989.64960

42.11820

B3U

Infos

# 58

997.61700

0.00000

B2G

Infos

# 59

1001.70460

0.00000

B1G

Infos

# 60

1003.23500

35.56820

B3U

Infos

# 61

1029.22150

0.00000

AU

Infos

# 62

1029.24080

0.00000

B2G

Infos

# 63

1045.81070

14.08430

B2U

Infos

# 64

1045.84800

0.00000

AG

Infos

# 65

1144.35760

0.00000

B3G

Infos

# 66

1148.35720

0.46740

B1U

Infos

# 67

1171.87690

0.00000

B3G

Infos

# 68

1192.82650

9.90440

B2U

Infos

# 69

1198.53140

0.00000

AG

Infos

# 70

1210.88250

450.01090

B2U

Infos

# 71

1210.95650

1.64450

B1U

Infos

# 72

1223.22130

0.00000

AG

Infos

# 73

1235.69230

0.00000

B3G

Infos

# 74

1251.23640

81.89680

B2U

Infos

# 75

1294.08870

0.71090

B1U

Infos

# 76

1296.54310

0.00000

AG

Infos

# 77

1305.54400

10.34380

B1U

Infos

# 78

1309.35030

0.00000

B3G

Infos

# 79

1313.59820

0.00000

B3G

Infos

# 80

1322.00940

0.05820

B1U

Infos

# 81

1340.79250

33.14410

B1U

Infos

# 82

1353.48550

0.00070

B2U

Infos

# 83

1383.40480

0.00000

B3G

Infos

# 84

1417.18110

1597.65890

B2U

Infos

# 85

1429.22880

0.00000

AG

Infos

# 86

1438.15660

14.13800

B1U

Infos

# 87

1457.10390

34.33970

B2U

Infos

# 88

1457.23750

0.00000

AG

Infos

# 89

1465.06080

0.00000

AG

Infos

# 90

1479.89130

0.00000

B3G

Infos

# 91

1480.00070

0.00000

AG

Infos

# 92

1485.05100

0.00000

B3G

Infos

# 93

1493.87330

897.19680

B2U

Infos

# 94

1510.29040

115.77820

B2U

Infos

# 95

1539.07520

0.00000

AG

Infos

# 96

1554.67320

8.08540

B1U

Infos

# 97

1560.86900

688.68350

B2U

Infos

# 98

1567.56940

0.00000

AG

Infos

# 99

1585.54150

1068.50370

B2U

Infos

# 100

1587.24280

0.00000

AG

Infos

# 101

1612.42810

0.00000

B3G

Infos

# 102

1624.69410

134.26090

B1U

Infos

# 103

1644.53160

0.41480

B1U

Infos

# 104

1650.90660

0.00000

B3G

Infos

# 105

3197.50150

0.00000

B3G

Infos

# 106

3199.15730

0.22270

B2U

Infos

# 107

3199.17660

0.23770

B1U

Infos

# 108

3200.86050

0.00000

AG

Infos

# 109

3201.17300

0.00000

B3G

Infos

# 110

3201.63360

2.98740

B1U

Infos

# 111

3202.88300

3.99100

B2U

Infos

# 112

3203.61600

0.00000

AG

Infos

# 113

3209.57950

0.00000

B3G

Infos

# 114

3209.58940

0.67910

B1U

Infos

# 115

3212.32780

0.08260

B2U

Infos

# 116

3212.36340

0.00000

AG

Infos

# 117

3224.12210

0.00000

B3G

Infos

# 118

3224.15280

0.70050

B1U

Infos

# 119

3233.53350

0.00000

AG

Infos

# 120

3233.53710

2.89730

B2U

Infos