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Circumovalene++ (C66H20++)
Electronic States :

Energy
(eV)

-2527.58758

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00174
b
0.00125
c
0.00073

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

33.80270

0.95850

B3U

Infos

# 2

34.60030

0.00000

AU

Infos

# 3

47.86820

6.67450

B3U

Infos

# 4

67.03210

0.00000

B1G

Infos

# 5

83.21880

0.00000

B2G

Infos

# 6

100.59880

0.00000

B1G

Infos

# 7

116.75580

0.39540

B3U

Infos

# 8

124.88200

0.00000

B2G

Infos

# 9

132.98820

0.00000

AU

Infos

# 10

181.35160

0.00000

AU

Infos

# 11

182.53800

0.00000

B1G

Infos

# 12

183.58530

4.33700

B3U

Infos

# 13

187.99980

0.00000

B2G

Infos

# 14

214.22070

1.00060

B1U

Infos

# 15

220.15830

0.00000

B3G

Infos

# 16

228.22210

1.66720

B3U

Infos

# 17

230.25720

0.00000

AG

Infos

# 18

258.76230

4.47550

B3U

Infos

# 19

261.13480

0.00000

AU

Infos

# 20

262.43280

0.00000

B1G

Infos

# 21

274.56160

14.77590

B2U

Infos

# 22

284.14170

0.00000

B1G

Infos

# 23

286.33490

0.00000

B2G

Infos

# 24

304.24640

0.00000

AG

Infos

# 25

312.41700

0.04290

B2U

Infos

# 26

326.00400

0.00000

B2G

Infos

# 27

329.98610

0.13850

B3U

Infos

# 28

331.93870

0.00000

B1G

Infos

# 29

335.40900

0.00000

AG

Infos

# 30

355.88290

0.73750

B1U

Infos

# 31

358.77950

0.00000

B3G

Infos

# 32

369.42330

0.00000

AU

Infos

# 33

372.95040

2.23240

B3U

Infos

# 34

390.49480

0.00000

B2G

Infos

# 35

413.56190

0.00000

AU

Infos

# 36

415.37420

0.00000

B3G

Infos

# 37

416.34080

0.00000

B2G

Infos

# 38

422.53740

0.00000

AG

Infos

# 39

426.27400

5.12490

B3U

Infos

# 40

431.18770

0.00000

AU

Infos

# 41

432.71150

0.00000

B1G

Infos

# 42

441.69800

1.16810

B2U

Infos

# 43

443.66000

0.33210

B1U

Infos

# 44

449.19930

0.00000

B1G

Infos

# 45

470.28970

0.00000

B2G

Infos

# 46

470.82350

0.00000

AU

Infos

# 47

475.56730

0.00000

B3G

Infos

# 48

484.41680

0.05250

B1U

Infos

# 49

505.57800

13.20350

B2U

Infos

# 50

507.37120

0.00000

B3G

Infos

# 51

518.69790

5.32810

B2U

Infos

# 52

523.47890

0.62520

B1U

Infos

# 53

528.96540

0.56190

B3U

Infos

# 54

531.94310

0.00000

AG

Infos

# 55

552.54700

0.00050

B1U

Infos

# 56

569.95050

0.00000

B3G

Infos

# 57

574.79750

0.00000

AG

Infos

# 58

576.18100

0.00000

AU

Infos

# 59

585.85560

0.00000

B1G

Infos

# 60

587.26210

0.00110

B1U

Infos

# 61

592.00550

0.00000

B2G

Infos

# 62

597.17540

3.07730

B2U

Infos

# 63

603.05810

0.00000

B3G

Infos

# 64

611.02500

14.60030

B3U

Infos

# 65

616.38370

1.14460

B3U

Infos

# 66

617.61310

2.35330

B2U

Infos

# 67

622.76610

0.00000

B2G

Infos

# 68

624.48810

0.00000

B1G

Infos

# 69

637.03650

0.25470

B1U

Infos

# 70

638.66040

0.00000

B1G

Infos

# 71

640.81300

4.34920

B2U

Infos

# 72

642.08020

0.00000

AG

Infos

# 73

644.52770

0.00000

AG

Infos

# 74

649.28760

0.00000

AU

Infos

# 75

663.49620

0.00000

B2G

Infos

# 76

666.60750

30.35820

B3U

Infos

# 77

669.02070

0.00000

AU

Infos

# 78

671.85770

0.00000

B3G

Infos

# 79

677.21480

0.00000

B3G

Infos

# 80

677.64580

0.00000

B2G

Infos

# 81

685.43830

0.03470

B1U

Infos

# 82

707.90140

0.00000

AG

Infos

# 83

718.72190

0.00000

B3G

Infos

# 84

730.99510

8.36150

B3U

Infos

# 85

741.27040

4.00220

B2U

Infos

# 86

755.39810

0.00000

AU

Infos

# 87

764.93910

0.84340

B1U

Infos

# 88

780.25250

0.00000

B1G

Infos

# 89

784.28200

0.00000

B3G

Infos

# 90

787.93710

0.74180

B2U

Infos

# 91

801.62340

0.00000

AG

Infos

# 92

809.71160

0.00000

B2G

Infos

# 93

814.03160

0.00000

B1G

Infos

# 94

824.49290

0.00000

B2G

Infos

# 95

826.57630

59.61540

B3U

Infos

# 96

833.94170

13.81270

B2U

Infos

# 97

837.48270

0.00000

B1G

Infos

# 98

838.80270

1.28680

B1U

Infos

# 99

840.04320

0.00000

AU

Infos

# 100

843.07150

0.08170

B3U

Infos

# 101

845.51140

0.00000

B3G

Infos

# 102

845.55700

0.00000

B2G

Infos

# 103

854.43360

0.00000

B1G

Infos

# 104

857.92200

8.60780

B3U

Infos

# 105

859.52790

0.00000

AG

Infos

# 106

867.05840

0.00000

AU

Infos

# 107

868.03300

0.05350

B1U

Infos

# 108

887.49250

0.00000

B3G

Infos

# 109

896.83040

21.43690

B3U

Infos

# 110

901.57440

0.00000

AU

Infos

# 111

902.68010

51.05480

B2U

Infos

# 112

907.23430

0.00000

AG

Infos

# 113

925.17160

1.86330

B1U

Infos

# 114

925.18020

0.00000

B1G

Infos

# 115

925.44780

0.00000

AU

Infos

# 116

935.49890

0.00000

B2G

Infos

# 117

947.55030

0.00000

AU

Infos

# 118

954.73330

79.42680

B3U

Infos

# 119

955.60440

0.00000

B1G

Infos

# 120

962.67700

0.00000

B2G

Infos

# 121

983.11060

132.06930

B3U

Infos

# 122

990.63300

0.00000

B2G

Infos

# 123

1002.66200

0.00000

AU

Infos

# 124

1003.27810

22.81970

B1U

Infos

# 125

1004.59340

0.00000

B1G

Infos

# 126

1005.43520

0.00000

B2G

Infos

# 127

1006.25950

0.00000

B3G

Infos

# 128

1007.62070

1.72870

B3U

Infos

# 129

1008.57760

0.00000

AU

Infos

# 130

1010.13700

0.00000

B2G

Infos

# 131

1019.49170

0.00000

B1G

Infos

# 132

1020.66470

0.75750

B1U

Infos

# 133

1026.54990

0.04930

B2U

Infos

# 134

1036.84290

0.00000

AG

Infos

# 135

1047.31490

0.00000

B2G

Infos

# 136

1048.57440

0.00000

B3G

Infos

# 137

1066.14220

0.00000

AG

Infos

# 138

1072.67500

0.00000

B3G

Infos

# 139

1107.95500

4.56060

B1U

Infos

# 140

1115.67700

6.23200

B2U

Infos

# 141

1143.88980

0.00000

AG

Infos

# 142

1148.80110

0.00000

B3G

Infos

# 143

1157.47530

17.01710

B2U

Infos

# 144

1164.00020

6.86070

B1U

Infos

# 145

1177.25050

1.97920

B2U

Infos

# 146

1178.47900

0.00000

AG

Infos

# 147

1184.38800

0.00000

B3G

Infos

# 148

1193.63880

5.19130

B1U

Infos

# 149

1196.06380

16.34540

B2U

Infos

# 150

1199.48960

0.00000

AG

Infos

# 151

1211.24200

274.04290

B2U

Infos

# 152

1212.45440

0.00000

AG

Infos

# 153

1215.99440

0.00000

B3G

Infos

# 154

1218.29010

0.00950

B3U

Infos

# 155

1222.40760

145.42180

B1U

Infos

# 156

1234.44100

0.00000

AG

Infos

# 157

1240.07470

82.81580

B2U

Infos

# 158

1244.41300

55.57180

B1U

Infos

# 159

1246.13270

0.00000

B3G

Infos

# 160

1294.42390

0.00000

AG

Infos

# 161

1298.23080

144.69640

B1U

Infos

# 162

1298.50640

0.00000

B3G

Infos

# 163

1303.96050

0.00000

AG

Infos

# 164

1306.44060

217.89110

B2U