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Ovalene++ (C32H14++)
Electronic States :

Energy
(eV)

-1227.67277

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00790
b
0.00491
c
0.00303

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

62.40130

0.00000

AU

Infos

# 2

63.19160

2.77620

B3U

Infos

# 3

107.06060

11.03110

B3U

Infos

# 4

126.52510

0.00000

B1G

Infos

# 5

152.18930

0.00000

B2G

Infos

# 6

193.56990

0.00000

B1G

Infos

# 7

211.60910

0.73560

B3U

Infos

# 8

251.83810

0.00000

AU

Infos

# 9

271.42390

0.00000

B2G

Infos

# 10

274.93340

0.50800

B1U

Infos

# 11

314.80180

0.00000

B3G

Infos

# 12

323.23820

0.00000

AG

Infos

# 13

323.47990

0.00000

B1G

Infos

# 14

336.20590

0.00000

B2G

Infos

# 15

338.24410

6.30010

B3U

Infos

# 16

342.11530

0.00000

AU

Infos

# 17

386.90390

5.59370

B2U

Infos

# 18

415.84970

0.00460

B2U

Infos

# 19

421.25770

0.00000

AG

Infos

# 20

422.23720

0.07790

B3U

Infos

# 21

451.07080

0.00000

AU

Infos

# 22

452.42700

0.00000

AG

Infos

# 23

476.29950

0.00000

B3G

Infos

# 24

481.31530

0.00000

B2G

Infos

# 25

483.46810

5.25540

B1U

Infos

# 26

509.84780

0.00000

B1G

Infos

# 27

512.41660

0.00000

B2G

Infos

# 28

532.55840

0.00000

B3G

Infos

# 29

532.73390

0.82380

B2U

Infos

# 30

550.72670

11.73510

B3U

Infos

# 31

562.87430

0.00000

AU

Infos

# 32

572.67060

3.39810

B1U

Infos

# 33

579.71990

0.00000

AG

Infos

# 34

587.46810

0.00000

B1G

Infos

# 35

632.75080

0.00000

B3G

Infos

# 36

646.20700

0.00000

B2G

Infos

# 37

649.67360

25.18740

B3U

Infos

# 38

651.46830

0.00330

B1U

Infos

# 39

666.67170

0.00000

AU

Infos

# 40

677.31940

0.78360

B2U

Infos

# 41

706.58230

1.14300

B1U

Infos

# 42

711.94610

0.00000

B3G

Infos

# 43

739.98220

0.00000

B2G

Infos

# 44

742.13430

0.00000

AU

Infos

# 45

755.47810

0.00000

B1G

Infos

# 46

755.53440

0.00000

AG

Infos

# 47

768.20050

30.92440

B1U

Infos

# 48

781.50790

0.01530

B2U

Infos

# 49

786.85830

0.00000

B2G

Infos

# 50

802.50210

8.24900

B3U

Infos

# 51

825.37420

2.50830

B3U

Infos

# 52

832.91610

0.00000

B1G

Infos

# 53

845.31430

0.00000

B2G

Infos

# 54

863.26200

0.00000

AU

Infos

# 55

876.59350

0.00000

B3G

Infos

# 56

888.45200

82.53840

B3U

Infos

# 57

898.92750

0.00000

B3G

Infos

# 58

898.95350

0.00000

B1G

Infos

# 59

916.40620

0.00000

AG

Infos

# 60

918.19640

0.53700

B1U

Infos

# 61

949.43760

0.00000

B2G

Infos

# 62

955.49580

109.12840

B3U

Infos

# 63

989.35720

1.83420

B2U

Infos

# 64

990.79650

0.00000

AU

Infos

# 65

995.06950

0.00000

B2G

Infos

# 66

1005.11400

0.00000

B1G

Infos

# 67

1010.04400

1.92350

B3U

Infos

# 68

1013.43500

0.00000

AU

Infos

# 69

1015.51520

0.00000

B2G

Infos

# 70

1072.87970

0.00000

AG

Infos

# 71

1079.70190

11.74020

B1U

Infos

# 72

1091.37070

217.07320

B2U

Infos

# 73

1142.74840

0.00000

B3G

Infos

# 74

1154.37210

139.09600

B2U

Infos

# 75

1164.94890

0.00000

AG

Infos

# 76

1167.50820

92.19810

B1U

Infos

# 77

1178.74560

0.00000

B3G

Infos

# 78

1184.15310

0.00000

AG

Infos

# 79

1195.61230

64.83350

B2U

Infos

# 80

1230.74810

0.00000

B3G

Infos

# 81

1238.57300

4.31460

B2U

Infos

# 82

1240.65700

2.52700

B1U

Infos

# 83

1247.78030

0.00000

AG

Infos

# 84

1253.22100

0.00000

B3G

Infos

# 85

1277.89780

26.16760

B2U

Infos

# 86

1280.08480

150.21370

B1U

Infos

# 87

1292.44860

0.00000

AG

Infos

# 88

1316.35250

24.23510

B1U

Infos

# 89

1348.68820

0.00000

AG

Infos

# 90

1354.67240

0.00000

B3G

Infos

# 91

1380.90120

1454.75970

B2U

Infos

# 92

1389.19180

3.43130

B2U

Infos

# 93

1416.02600

649.05350

B1U

Infos

# 94

1417.73830

23.44170

B2U

Infos

# 95

1426.10840

0.00000

AG

Infos

# 96

1429.58880

0.00000

AG

Infos

# 97

1434.89220

0.00000

B3G

Infos

# 98

1439.40820

22.53160

B2U

Infos

# 99

1447.22830

0.00000

B3G

Infos

# 100

1452.60050

188.06870

B1U

Infos

# 101

1467.74600

23.79520

B2U

Infos

# 102

1473.02320

0.00000

AG

Infos

# 103

1477.64850

31.12680

B1U

Infos

# 104

1481.81000

0.00000

B3G

Infos

# 105

1500.16250

0.00000

AG

Infos

# 106

1513.92050

184.29390

B2U

Infos

# 107

1522.15390

0.00000

AG

Infos

# 108

1522.88380

0.00000

B3G

Infos

# 109

1541.55430

0.00000

B3G

Infos

# 110

1542.73660

46.96470

B1U

Infos

# 111

1545.93680

8.03530

B1U

Infos

# 112

1558.10600

564.12590

B2U

Infos

# 113

1577.95250

112.66110

B1U

Infos

# 114

1581.54210

84.66820

B2U

Infos

# 115

1592.88430

0.00000

B3G

Infos

# 116

1608.75820

0.00000

AG

Infos

# 117

1648.83690

0.00000

AG

Infos

# 118

1657.19290

0.00000

B3G

Infos

# 119

3207.18130

0.42550

B1U

Infos

# 120

3207.38630

0.00000

AG

Infos

# 121

3210.56910

0.00000

B3G

Infos

# 122

3210.74190

1.21560

B1U

Infos

# 123

3211.76260

1.22220

B2U

Infos

# 124

3212.08080

0.00000

B3G

Infos

# 125

3212.18860

0.00000

AG

Infos

# 126

3212.19770

0.12120

B1U

Infos

# 127

3222.25490

1.44200

B2U

Infos

# 128

3222.29770

0.00000

AG

Infos

# 129

3223.91580

0.00000

B3G

Infos

# 130

3224.23430

3.84020

B1U

Infos

# 131

3224.34670

1.72290

B2U

Infos

# 132

3224.64660

0.00000

AG

Infos