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Circumovalene++ (C66H20++)
Electronic States :

Energy
(eV)

-2527.57487

Description
T0

Multiplicity
3

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

33.56840

0.00000

AU

Infos

# 2

33.84480

1.49570

B3U

Infos

# 3

48.95940

6.00610

B3U

Infos

# 4

66.85540

0.00000

B1G

Infos

# 5

82.20770

0.00000

B2G

Infos

# 6

100.46790

0.00000

B1G

Infos

# 7

116.24860

0.17990

B3U

Infos

# 8

126.47540

0.00000

B2G

Infos

# 9

132.23910

0.00000

AU

Infos

# 10

182.02480

4.89710

B3U

Infos

# 11

182.09440

0.00000

AU

Infos

# 12

183.33570

0.00000

B1G

Infos

# 13

185.82390

0.00000

B2G

Infos

# 14

213.64720

0.50890

B1U

Infos

# 15

225.90330

0.00000

B3G

Infos

# 16

230.38400

0.00000

AG

Infos

# 17

232.51600

1.50050

B3U

Infos

# 18

257.31930

0.00000

AU

Infos

# 19

259.74510

4.42880

B3U

Infos

# 20

261.93240

0.00000

B1G

Infos

# 21

271.55940

12.39280

B2U

Infos

# 22

280.37720

0.00000

B1G

Infos

# 23

288.91650

0.00000

B2G

Infos

# 24

303.68870

0.00000

AG

Infos

# 25

312.58830

0.30710

B2U

Infos

# 26

326.63360

0.00000

B2G

Infos

# 27

328.24670

0.00000

B1G

Infos

# 28

332.89010

0.05250

B3U

Infos

# 29

334.86150

0.00000

AG

Infos

# 30

352.09810

9.02550

B1U

Infos

# 31

363.07920

0.00000

B3G

Infos

# 32

371.08090

0.00000

AU

Infos

# 33

375.88490

1.13540

B3U

Infos

# 34

392.71630

0.00000

B2G

Infos

# 35

407.32860

0.00000

AU

Infos

# 36

414.38260

0.00000

B3G

Infos

# 37

422.69980

0.00000

AG

Infos

# 38

423.93620

0.00000

B1G

Infos

# 39

425.86220

0.00000

AU

Infos

# 40

427.03320

0.00000

B2G

Infos

# 41

427.74840

6.44300

B3U

Infos

# 42

440.65340

10.11190

B2U

Infos

# 43

442.49580

4.32850

B1U

Infos

# 44

447.33030

0.00000

B1G

Infos

# 45

466.39890

0.00000

B2G

Infos

# 46

469.51120

0.00000

AU

Infos

# 47

473.80230

0.00000

B3G

Infos

# 48

482.68340

0.00080

B1U

Infos

# 49

505.68250

23.03580

B2U

Infos

# 50

507.19020

0.00000

B3G

Infos

# 51

517.74320

3.98990

B2U

Infos

# 52

523.04300

0.15210

B1U

Infos

# 53

532.29090

0.00000

AG

Infos

# 54

534.66030

0.57670

B3U

Infos

# 55

552.07310

0.00880

B1U

Infos

# 56

565.10090

0.00000

AU

Infos

# 57

571.07700

0.00000

B3G

Infos

# 58

575.26140

0.00000

AG

Infos

# 59

585.40350

0.34370

B1U

Infos

# 60

589.38340

0.00000

B1G

Infos

# 61

590.21900

0.00000

B2G

Infos

# 62

595.50970

0.24310

B2U

Infos

# 63

603.62370

0.00000

B3G

Infos

# 64

615.64220

15.05380

B3U

Infos

# 65

616.29820

0.00000

B1G

Infos

# 66

618.43790

0.00000

B2G

Infos

# 67

618.95440

1.71890

B2U

Infos

# 68

619.82640

0.07040

B3U

Infos

# 69

636.29100

0.19800

B1U

Infos

# 70

641.02270

0.00000

AG

Infos

# 71

641.18860

5.33010

B2U

Infos

# 72

642.73280

0.00000

B1G

Infos

# 73

645.94530

0.00000

AG

Infos

# 74

654.14300

0.00000

AU

Infos

# 75

659.22930

30.52300

B3U

Infos

# 76

660.62470

0.00000

B2G

Infos

# 77

663.12060

0.00000

AU

Infos

# 78

670.45480

0.00000

B3G

Infos

# 79

676.61690

0.00000

B3G

Infos

# 80

682.85800

0.00000

B2G

Infos

# 81

685.97170

2.00790

B1U

Infos

# 82

710.33990

0.00000

AG

Infos

# 83

720.76840

0.00000

B3G

Infos

# 84

736.39670

5.46320

B3U

Infos

# 85

740.61050

18.37880

B2U

Infos

# 86

751.57550

0.00000

AU

Infos

# 87

763.88370

1.03990

B1U

Infos

# 88

782.63340

0.00000

B1G

Infos

# 89

788.03900

0.00000

B3G

Infos

# 90

789.87520

44.02810

B2U

Infos

# 91

793.65950

0.00000

AG

Infos

# 92

810.95010

0.00000

B2G

Infos

# 93

813.13750

0.00000

B1G

Infos

# 94

821.36200

0.00000

B2G

Infos

# 95

830.46660

66.65930

B3U

Infos

# 96

832.94800

28.94740

B2U

Infos

# 97

834.36750

0.00000

AU

Infos

# 98

835.12360

0.00000

B1G

Infos

# 99

839.11660

0.03590

B1U

Infos

# 100

842.95270

0.00000

B2G

Infos

# 101

843.62200

0.00170

B3U

Infos

# 102

845.09780

0.00000

B3G

Infos

# 103

854.01510

0.00000

B1G

Infos

# 104

858.32600

2.43210

B3U

Infos

# 105

860.23930

0.00000

AG

Infos

# 106

864.70790

5.89400

B1U

Infos

# 107

868.01510

0.00000

AU

Infos

# 108

885.90300

0.00000

B3G

Infos

# 109

897.36220

20.92530

B3U

Infos

# 110

900.96990

0.00000

AU

Infos

# 111

904.58920

0.05900

B2U

Infos

# 112

910.35870

0.00000

AG

Infos

# 113

910.79060

0.00000

B1G

Infos

# 114

912.75140

0.00000

AU

Infos

# 115

925.54700

5.75140

B1U

Infos

# 116

934.01290

0.00000

B2G

Infos

# 117

946.33540

0.00000

AU

Infos

# 118

952.44930

19.58840

B3U

Infos

# 119

954.02400

0.00000

B2G

Infos

# 120

956.10090

0.00000

B1G

Infos

# 121

970.29430

193.84110

B3U

Infos

# 122

989.80610

0.00000

B2G

Infos

# 123

998.60560

37.52500

B1U

Infos

# 124

1000.80260

0.00000

AU

Infos

# 125

1001.84030

0.00000

B3G

Infos

# 126

1002.10970

0.00000

B2G

Infos

# 127

1004.02060

0.00000

B1G

Infos

# 128

1005.40100

0.05220

B3U

Infos

# 129

1006.97680

0.00000

AU

Infos

# 130

1007.84390

0.00000

B2G

Infos

# 131

1019.35890

9.57550

B1U

Infos

# 132

1023.89380

0.00000

B1G

Infos

# 133

1029.91080

0.00000

B2U

Infos

# 134

1035.90700

0.00000

AG

Infos

# 135

1051.58550

0.00000

B2G

Infos

# 136

1052.25490

0.00000

B3G

Infos

# 137

1067.37650

0.00000

AG

Infos

# 138

1081.28310

0.00000

B3G

Infos

# 139

1107.38870

0.00980

B1U

Infos

# 140

1109.96030

15.13620

B2U

Infos

# 141

1143.52090

0.00000

AG

Infos

# 142

1143.73010

2544.82580

B2U

Infos

# 143

1163.12980

115.03260

B1U

Infos

# 144

1167.05240

316.90400

B2U

Infos

# 145

1173.76330

0.00000

AG

Infos

# 146

1182.36100

0.00000

B3G

Infos

# 147

1187.11520

647.34100

B2U

Infos

# 148

1195.33140

0.00000

AG

Infos

# 149

1196.34240

314.98520

B1U

Infos

# 150

1198.23240

65.18560

B2U

Infos

# 151

1199.98290

0.00000

B3G

Infos

# 152

1202.11310

255.26250

B1U

Infos

# 153

1211.43420

0.00000

AG

Infos

# 154

1211.97210

0.05600

B3U

Infos

# 155

1218.71490

0.00000

B3G

Infos

# 156

1232.99620

0.00000

AG

Infos

# 157

1237.19090

71.78350

B2U

Infos

# 158

1241.22050

197.29950

B1U

Infos

# 159

1250.75960

0.00000

B3G

Infos

# 160

1281.06190

1777.57170

B2U

Infos

# 161

1292.12270

0.00000

AG

Infos

# 162

1299.13050

0.00000

AG

Infos

# 163

1299.54780

141.00020

B1U

Infos

# 164

1301.51740

0.00000

B3G