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Ovalene++ (C32H14++)
Electronic States :

Energy
(eV)

-1227.69000

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00798
b
0.00487
c
0.00302

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

62.79420

1.63320

B3U

Infos

# 2

65.36040

0.00000

AU

Infos

# 3

103.56060

12.54890

B3U

Infos

# 4

125.97310

0.00000

B1G

Infos

# 5

155.71100

0.00000

B2G

Infos

# 6

193.31650

0.00000

B1G

Infos

# 7

215.98980

1.72030

B3U

Infos

# 8

253.86780

0.00000

AU

Infos

# 9

266.20430

0.00000

B2G

Infos

# 10

276.00350

0.16640

B1U

Infos

# 11

301.50370

0.00000

B3G

Infos

# 12

318.17590

0.00000

B1G

Infos

# 13

322.44140

0.00000

AG

Infos

# 14

332.15710

0.00000

AU

Infos

# 15

345.40090

0.00000

B2G

Infos

# 16

350.40430

4.31740

B3U

Infos

# 17

393.92470

12.01660

B2U

Infos

# 18

416.86570

0.41110

B2U

Infos

# 19

422.82430

0.00000

AG

Infos

# 20

436.01090

0.40240

B3U

Infos

# 21

452.91670

0.00000

AU

Infos

# 22

453.97220

0.00000

AG

Infos

# 23

465.94640

0.00000

B3G

Infos

# 24

488.49760

0.00000

B2G

Infos

# 25

490.93190

1.51390

B1U

Infos

# 26

498.75120

0.00000

B1G

Infos

# 27

528.78590

0.00000

B2G

Infos

# 28

532.77280

0.00000

B3G

Infos

# 29

533.65910

0.03500

B2U

Infos

# 30

542.62790

17.27350

B3U

Infos

# 31

562.52220

0.00000

AU

Infos

# 32

577.83800

0.00850

B1U

Infos

# 33

578.51290

0.00000

AG

Infos

# 34

586.74330

0.00000

B1G

Infos

# 35

638.19510

0.00000

B3G

Infos

# 36

649.58970

20.05330

B3U

Infos

# 37

650.25210

0.00000

B2G

Infos

# 38

652.81110

1.65910

B1U

Infos

# 39

664.02670

0.00000

AU

Infos

# 40

678.97330

40.69150

B2U

Infos

# 41

707.07450

0.19800

B1U

Infos

# 42

710.34360

0.00000

B3G

Infos

# 43

743.86590

0.00000

B1G

Infos

# 44

745.97900

0.00000

B2G

Infos

# 45

752.90310

0.00000

AU

Infos

# 46

754.79310

0.00000

AG

Infos

# 47

777.68840

7.21030

B2U

Infos

# 48

794.51390

8.89470

B1U

Infos

# 49

794.53790

5.42120

B3U

Infos

# 50

797.88090

0.00000

B2G

Infos

# 51

829.57310

0.00000

B1G

Infos

# 52

829.81410

0.32240

B3U

Infos

# 53

862.94300

0.00000

B2G

Infos

# 54

864.47260

0.00000

B3G

Infos

# 55

874.37650

0.00000

AU

Infos

# 56

893.16310

121.24000

B3U

Infos

# 57

901.82430

0.00000

B1G

Infos

# 58

905.53020

0.00000

B3G

Infos

# 59

910.82870

0.00000

AG

Infos

# 60

923.69250

2.39430

B1U

Infos

# 61

969.45530

0.00000

B2G

Infos

# 62

975.85080

73.09900

B3U

Infos

# 63

998.45380

16.05910

B2U

Infos

# 64

998.74950

0.00000

AU

Infos

# 65

1006.77050

0.00000

B1G

Infos

# 66

1008.75430

0.00000

B2G

Infos

# 67

1017.88630

4.02250

B3U

Infos

# 68

1019.01290

0.00000

AU

Infos

# 69

1022.78470

0.00000

B2G

Infos

# 70

1073.90670

0.52900

B1U

Infos

# 71

1080.18760

0.00000

AG

Infos

# 72

1100.77070

20.50870

B2U

Infos

# 73

1125.75890

0.00000

B3G

Infos

# 74

1150.31290

0.00000

B3G

Infos

# 75

1179.87440

7.86510

B2U

Infos

# 76

1180.77830

0.00000

AG

Infos

# 77

1181.30820

22.12160

B1U

Infos

# 78

1190.06210

0.00000

AG

Infos

# 79

1206.36580

0.00000

B3G

Infos

# 80

1217.89820

243.00790

B2U

Infos

# 81

1236.98620

0.00000

B3G

Infos

# 82

1247.01460

9.26810

B1U

Infos

# 83

1250.64020

7.65760

B2U

Infos

# 84

1262.11250

0.00000

AG

Infos

# 85

1274.29510

101.03040

B2U

Infos

# 86

1280.69930

0.00000

AG

Infos

# 87

1304.60570

13.13870

B1U

Infos

# 88

1314.45550

31.85600

B1U

Infos

# 89

1352.36570

0.00000

AG

Infos

# 90

1354.82250

0.00000

B3G

Infos

# 91

1385.61330

354.40710

B2U

Infos

# 92

1402.51720

0.00000

B3G

Infos

# 93

1418.34890

0.00000

AG

Infos

# 94

1420.16980

316.82360

B1U

Infos

# 95

1426.88160

159.56500

B2U

Infos

# 96

1433.13170

0.00000

B3G

Infos

# 97

1439.13160

82.83870

B2U

Infos

# 98

1441.27910

0.00000

AG

Infos

# 99

1446.56310

0.00000

B3G

Infos

# 100

1456.00770

22.74460

B1U

Infos

# 101

1470.45260

300.91580

B1U

Infos

# 102

1475.65860

18.88090

B2U

Infos

# 103

1486.69100

13.90950

B2U

Infos

# 104

1488.78190

0.00000

AG

Infos

# 105

1501.70800

0.00000

B3G

Infos

# 106

1516.57160

0.00000

AG

Infos

# 107

1540.62740

0.00000

B3G

Infos

# 108

1545.27540

0.01290

B1U

Infos

# 109

1545.85200

0.00000

AG

Infos

# 110

1554.36830

182.90080

B2U

Infos

# 111

1564.04310

0.00000

B3G

Infos

# 112

1593.67270

198.17390

B2U

Infos

# 113

1599.82720

0.00000

B3G

Infos

# 114

1600.80770

86.02350

B1U

Infos

# 115

1625.59990

550.34990

B1U

Infos

# 116

1636.04330

0.00000

AG

Infos

# 117

1640.51060

73.28570

B2U

Infos

# 118

1673.01680

0.00000

AG

Infos

# 119

3200.28510

0.00000

AG

Infos

# 120

3200.30570

1.85660

B1U

Infos

# 121

3210.22750

0.00000

B3G

Infos

# 122

3210.55530

1.98100

B1U

Infos

# 123

3210.55590

0.20880

B2U

Infos

# 124

3210.93560

0.00000

AG

Infos

# 125

3211.88180

0.00000

B3G

Infos

# 126

3211.98630

0.37430

B1U

Infos

# 127

3223.27210

0.63620

B2U

Infos

# 128

3223.43680

0.00000

AG

Infos

# 129

3223.62350

0.00000

B3G

Infos

# 130

3223.86840

5.04980

B1U

Infos

# 131

3225.65940

2.76000

B2U

Infos

# 132

3225.71880

0.00000

AG

Infos