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Circumbiphenyl++ (C38H16++)
Electronic States :

Energy
(eV)

-1457.63378

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00649
b
0.00295
c
0.00203

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

35.10080

0.00000

AU

Infos

# 2

44.80470

0.68950

B3U

Infos

# 3

88.46380

0.00000

B2G

Infos

# 4

106.53540

12.42010

B3U

Infos

# 5

108.25020

0.00000

B1G

Infos

# 6

136.51080

0.00000

AU

Infos

# 7

149.41450

0.00000

B2G

Infos

# 8

207.20670

0.23000

B2U

Infos

# 9

213.65070

1.02680

B3U

Infos

# 10

244.34310

0.00000

B1G

Infos

# 11

248.57160

0.00000

B2G

Infos

# 12

273.17580

0.00000

AG

Infos

# 13

278.08580

0.00000

AU

Infos

# 14

279.58780

0.00000

B3G

Infos

# 15

280.54650

0.00000

B1G

Infos

# 16

282.04630

4.77210

B3U

Infos

# 17

352.61020

0.00000

AU

Infos

# 18

373.89170

0.00000

AG

Infos

# 19

375.62330

0.88410

B3U

Infos

# 20

391.62200

0.00000

B2G

Infos

# 21

399.02560

27.15990

B1U

Infos

# 22

409.35530

1.33200

B2U

Infos

# 23

414.89380

0.00000

B3G

Infos

# 24

423.07630

0.00000

B2G

Infos

# 25

445.13140

5.74590

B1U

Infos

# 26

450.34330

0.00000

AG

Infos

# 27

461.52440

0.00000

B1G

Infos

# 28

472.08690

0.74950

B2U

Infos

# 29

475.30070

0.00000

AU

Infos

# 30

482.07160

0.00000

B3G

Infos

# 31

507.57060

0.00000

B1G

Infos

# 32

518.06400

12.31050

B3U

Infos

# 33

530.82360

17.24920

B1U

Infos

# 34

533.81800

0.00000

AG

Infos

# 35

538.37590

0.00000

AU

Infos

# 36

553.80210

0.00000

B3G

Infos

# 37

559.68580

0.00000

B2G

Infos

# 38

560.13300

2.62260

B3U

Infos

# 39

604.82540

0.55750

B2U

Infos

# 40

613.86640

22.85080

B1U

Infos

# 41

616.74470

14.79150

B3U

Infos

# 42

631.24720

0.00000

B2G

Infos

# 43

643.87370

0.00000

B1G

Infos

# 44

656.65790

4.88180

B1U

Infos

# 45

661.90310

0.23140

B2U

Infos

# 46

664.06580

0.00000

B3G

Infos

# 47

675.84950

0.00000

AG

Infos

# 48

709.57340

0.00000

AU

Infos

# 49

712.08980

0.00000

B2G

Infos

# 50

714.46480

0.00930

B1U

Infos

# 51

735.06250

0.00000

AG

Infos

# 52

737.02530

8.86640

B3U

Infos

# 53

767.36750

0.00000

B3G

Infos

# 54

767.78590

0.10200

B3U

Infos

# 55

773.20230

0.00000

B2G

Infos

# 56

784.40350

0.00000

B1G

Infos

# 57

790.46670

0.00000

AG

Infos

# 58

797.91330

3.53520

B2U

Infos

# 59

805.83220

0.00000

AU

Infos

# 60

823.28890

0.00000

B1G

Infos

# 61

828.90000

33.36040

B1U

Infos

# 62

850.41760

2.55860

B2U

Infos

# 63

860.85610

4.13760

B3U

Infos

# 64

861.92320

0.00000

AU

Infos

# 65

871.16960

0.00000

B2G

Infos

# 66

885.25600

0.00000

B3G

Infos

# 67

887.34810

0.00000

B1G

Infos

# 68

905.77060

226.34680

B3U

Infos

# 69

908.20410

0.00000

B2G

Infos

# 70

954.07800

0.00000

B3G

Infos

# 71

970.90820

0.00000

AU

Infos

# 72

976.68700

129.99010

B1U

Infos

# 73

993.87420

0.00000

B1G

Infos

# 74

996.14780

0.00000

B2G

Infos

# 75

997.13980

0.33630

B2U

Infos

# 76

1001.60340

0.00000

AU

Infos

# 77

1003.21790

4.12550

B3U

Infos

# 78

1014.50510

0.00000

B1G

Infos

# 79

1017.83750

0.00000

B2G

Infos

# 80

1019.81370

0.38840

B3U

Infos

# 81

1022.48830

0.00000

AG

Infos

# 82

1023.96830

0.00000

AU

Infos

# 83

1064.52310

0.00000

B3G

Infos

# 84

1090.67820

0.00000

AG

Infos

# 85

1106.82710

115.24480

B1U

Infos

# 86

1146.92840

0.00000

B3G

Infos

# 87

1153.31060

5.47030

B2U

Infos

# 88

1167.53790

0.00000

B2G

Infos

# 89

1171.82180

0.00000

B3G

Infos

# 90

1176.57250

198.26210

B1U

Infos

# 91

1179.63710

0.00000

AG

Infos

# 92

1186.18410

1.30570

B2U

Infos

# 93

1193.38770

34.91900

B1U

Infos

# 94

1226.75690

0.00000

AG

Infos

# 95

1242.41790

0.00000

B3G

Infos

# 96

1246.53370

159.59240

B1U

Infos

# 97

1247.21410

0.55610

B2U

Infos

# 98

1254.97510

0.00000

B3G

Infos

# 99

1267.91460

0.00000

AG

Infos

# 100

1273.00980

107.62440

B2U

Infos

# 101

1275.30310

0.00000

AG

Infos

# 102

1276.98940

0.55950

B1U

Infos

# 103

1303.31310

9.55180

B2U

Infos

# 104

1319.89100

9.24280

B2U

Infos

# 105

1332.67560

33.15160

B1U

Infos

# 106

1338.05750

0.00000

AG

Infos

# 107

1371.79900

0.00000

B3G

Infos

# 108

1379.30320

341.67000

B2U

Infos

# 109

1395.67630

0.00000

B3G

Infos

# 110

1398.27980

0.00000

AG

Infos

# 111

1398.57260

688.41080

B1U

Infos

# 112

1399.03890

0.00000

AG

Infos

# 113

1412.06490

0.00000

B3G

Infos

# 114

1416.54090

0.00000

B3G

Infos

# 115

1421.87710

16.35440

B2U

Infos

# 116

1445.46070

0.00000

AG

Infos

# 117

1449.92030

16.05610

B1U

Infos

# 118

1459.77220

0.17100

B2U

Infos

# 119

1459.90720

37.01850

B1U

Infos

# 120

1463.42200

0.00000

AG

Infos

# 121

1477.49100

0.00000

B3G

Infos

# 122

1484.09960

3.38740

B1U

Infos

# 123

1491.25160

0.00000

AG

Infos

# 124

1497.18630

170.40570

B2U

Infos

# 125

1512.15510

23.11230

B2U

Infos

# 126

1521.13050

0.00000

B3G

Infos

# 127

1521.57870

4.46710

B1U

Infos

# 128

1552.22470

0.00000

AG

Infos

# 129

1558.77130

0.00000

B3G

Infos

# 130

1558.96300

52.65250

B2U

Infos

# 131

1587.15680

0.00000

B3G

Infos

# 132

1589.71370

0.00000

AG

Infos

# 133

1599.31300

457.76270

B1U

Infos

# 134

1602.46610

16.36060

B2U

Infos

# 135

1616.56060

0.00000

B3G

Infos

# 136

1622.19400

591.36640

B1U

Infos

# 137

1623.59380

0.00000

AG

Infos

# 138

1633.25920

759.44190

B2U

Infos

# 139

1645.82130

52.11180

B1U

Infos

# 140

1653.10650

0.00000

AG

Infos

# 141

3209.81750

0.00000

B3G

Infos

# 142

3209.97730

0.26390

B2U

Infos

# 143

3210.52940

0.00300

B1U

Infos

# 144

3210.74430

0.00000

AG

Infos

# 145

3212.14000

0.00000

B3G

Infos

# 146

3212.32890

0.11330

B1U

Infos

# 147

3213.11170

0.00000

AG

Infos

# 148

3213.13080

2.80510

B2U

Infos

# 149

3223.95370

0.00000

B3G

Infos

# 150

3224.00960

0.27470

B2U

Infos

# 151

3225.79910

0.00150

B1U

Infos

# 152

3225.85230

0.00000

AG

Infos

# 153

3236.62040

0.00000

B3G

Infos

# 154

3236.64620

0.34350

B1U

Infos

# 155

3253.69160

0.03260

B2U

Infos

# 156

3253.75230

0.00000

AG

Infos