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Circumbiphenyl+ (C38H16+)
Electronic States :

Energy
(eV)

-1457.98452

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00646
b
0.00297
c
0.00203

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.01000

0.00000

AU

Infos

# 2

44.44120

0.45200

B3U

Infos

# 3

91.90470

0.00000

B2G

Infos

# 4

106.95110

8.22140

B3U

Infos

# 5

110.70920

0.00000

B1G

Infos

# 6

141.65340

0.00000

AU

Infos

# 7

153.39920

0.00000

B2G

Infos

# 8

209.07820

0.03460

B2U

Infos

# 9

218.68270

1.42840

B3U

Infos

# 10

246.58170

0.00000

B1G

Infos

# 11

255.54450

0.00000

B2G

Infos

# 12

274.24560

0.00000

AG

Infos

# 13

280.09250

0.00000

B3G

Infos

# 14

283.61870

3.60140

B3U

Infos

# 15

289.96260

0.00000

B1G

Infos

# 16

292.33270

0.00000

AU

Infos

# 17

360.67960

0.00000

AU

Infos

# 18

373.82590

0.00000

AG

Infos

# 19

376.53260

1.39550

B3U

Infos

# 20

389.26740

0.00000

B2G

Infos

# 21

397.86190

22.25190

B1U

Infos

# 22

410.92310

1.23140

B2U

Infos

# 23

419.69870

0.00000

B3G

Infos

# 24

437.85610

0.00000

B2G

Infos

# 25

444.65210

2.20400

B1U

Infos

# 26

449.68350

0.00000

AG

Infos

# 27

473.45370

0.00000

B1G

Infos

# 28

474.85920

0.84640

B2U

Infos

# 29

488.68680

0.00000

B3G

Infos

# 30

500.81660

0.00000

AU

Infos

# 31

520.29980

13.10340

B3U

Infos

# 32

531.15200

9.20890

B1U

Infos

# 33

531.38900

0.00000

B1G

Infos

# 34

536.19010

0.00000

AG

Infos

# 35

555.35230

0.00000

B3G

Infos

# 36

561.74500

0.00000

AU

Infos

# 37

588.36730

6.92250

B3U

Infos

# 38

590.96930

0.00000

B2G

Infos

# 39

608.62630

0.45540

B2U

Infos

# 40

615.48330

2.46870

B1U

Infos

# 41

641.35940

15.59960

B3U

Infos

# 42

643.56550

0.00000

B2G

Infos

# 43

649.60970

0.00000

B1G

Infos

# 44

659.15380

0.04250

B1U

Infos

# 45

665.47560

0.00000

B2U

Infos

# 46

667.45650

0.00000

B3G

Infos

# 47

677.71690

0.00000

AG

Infos

# 48

714.57750

1.25790

B1U

Infos

# 49

715.84680

0.00000

AU

Infos

# 50

727.61520

0.00000

B2G

Infos

# 51

737.67430

0.00000

AG

Infos

# 52

768.05990

0.00000

B3G

Infos

# 53

773.41080

0.22570

B3U

Infos

# 54

794.03290

0.00000

B1G

Infos

# 55

797.50480

0.00000

AU

Infos

# 56

797.90630

0.21170

B2U

Infos

# 57

802.07750

0.00000

AG

Infos

# 58

817.93970

0.00000

B2G

Infos

# 59

823.09510

0.00000

B1G

Infos

# 60

828.47820

8.35100

B3U

Infos

# 61

830.22350

6.40070

B1U

Infos

# 62

847.59760

7.83580

B3U

Infos

# 63

853.64140

3.38100

B2U

Infos

# 64

861.50980

0.00000

AU

Infos

# 65

862.50920

0.00000

B2G

Infos

# 66

874.88720

0.00000

B1G

Infos

# 67

890.72580

0.00000

B3G

Infos

# 68

893.20260

232.43050

B3U

Infos

# 69

897.09080

0.00000

B2G

Infos

# 70

955.74210

0.00000

B3G

Infos

# 71

969.18310

0.00000

AU

Infos

# 72

978.15070

61.00850

B1U

Infos

# 73

982.34570

0.00000

B1G

Infos

# 74

985.22700

0.00000

B2G

Infos

# 75

991.63230

3.02640

B3U

Infos

# 76

992.34470

0.00000

AU

Infos

# 77

997.11950

0.06130

B2U

Infos

# 78

1000.88020

0.00000

B1G

Infos

# 79

1004.72670

0.00000

B2G

Infos

# 80

1006.14420

0.36240

B3U

Infos

# 81

1021.56680

0.00000

AG

Infos

# 82

1035.79350

0.00000

AU

Infos

# 83

1061.22090

0.00000

B3G

Infos

# 84

1092.10640

0.00000

AG

Infos

# 85

1109.20330

27.98390

B1U

Infos

# 86

1139.57870

0.00000

B3G

Infos

# 87

1155.54660

0.06690

B2U

Infos

# 88

1174.32260

0.00000

B3G

Infos

# 89

1174.36910

160.28260

B1U

Infos

# 90

1175.24640

0.00000

AG

Infos

# 91

1183.07770

6.09650

B2U

Infos

# 92

1196.26790

1.07760

B1U

Infos

# 93

1227.68300

0.00000

B3G

Infos

# 94

1229.49330

0.00000

AG

Infos

# 95

1236.59120

73.00430

B1U

Infos

# 96

1247.08110

33.27020

B2U

Infos

# 97

1252.45400

0.00000

B3G

Infos

# 98

1262.06690

26.45390

B2U

Infos

# 99

1262.70270

0.00000

B2G

Infos

# 100

1263.20670

0.00000

AG

Infos

# 101

1266.74030

2.86110

B1U

Infos

# 102

1277.33880

0.00000

AG

Infos

# 103

1296.34920

13.96180

B2U

Infos

# 104

1312.14510

2.10530

B2U

Infos

# 105

1326.56640

63.58350

B1U

Infos

# 106

1342.53940

0.00000

AG

Infos

# 107

1370.60800

0.00000

B3G

Infos

# 108

1375.34920

0.00000

B3G

Infos

# 109

1392.04630

157.13680

B2U

Infos

# 110

1392.83720

439.62890

B1U

Infos

# 111

1392.89920

0.00000

AG

Infos

# 112

1405.54500

0.00000

AG

Infos

# 113

1415.57310

0.00000

B3G

Infos

# 114

1415.94060

7.72030

B2U

Infos

# 115

1429.31720

0.00000

B3G

Infos

# 116

1444.06130

0.86800

B1U

Infos

# 117

1448.71670

0.00000

AG

Infos

# 118

1454.61790

5.77180

B1U

Infos

# 119

1456.99080

0.53730

B2U

Infos

# 120

1461.67180

0.00000

AG

Infos

# 121

1477.40870

0.00000

AG

Infos

# 122

1481.57850

0.00000

B3G

Infos

# 123

1483.19150

41.69580

B2U

Infos

# 124

1486.01380

0.20130

B1U

Infos

# 125

1514.66600

0.05970

B2U

Infos

# 126

1523.76790

0.00000

B3G

Infos

# 127

1528.30040

0.11520

B1U

Infos

# 128

1542.38280

0.00000

B3G

Infos

# 129

1554.01940

13.33770

B2U

Infos

# 130

1565.56970

0.00000

AG

Infos

# 131

1569.05920

0.00000

B3G

Infos

# 132

1582.98470

0.00000

AG

Infos

# 133

1595.26330

2.26910

B2U

Infos

# 134

1604.98020

8.76010

B1U

Infos

# 135

1623.30020

625.02090

B1U

Infos

# 136

1634.40740

0.00000

B3G

Infos

# 137

1634.44640

0.00000

AG

Infos

# 138

1635.21370

358.68080

B2U

Infos

# 139

1649.77070

27.94670

B1U

Infos

# 140

1655.03180

0.00000

AG

Infos

# 141

3199.35730

0.00000

B3G

Infos

# 142

3199.45620

0.07280

B2U

Infos

# 143

3200.53010

0.40090

B1U

Infos

# 144

3200.64890

0.00000

AG

Infos

# 145

3203.92120

1.38120

B1U

Infos

# 146

3203.93420

0.00000

B3G

Infos

# 147

3205.27540

5.34260

B2U

Infos

# 148

3205.28710

0.00000

AG

Infos

# 149

3215.06890

0.00000

B3G

Infos

# 150

3215.15430

5.59630

B2U

Infos

# 151

3216.89520

37.56030

B1U

Infos

# 152

3217.04710

0.00000

AG

Infos

# 153

3231.16340

0.00000

B3G

Infos

# 154

3231.17530

0.63340

B1U

Infos

# 155

3249.37710

12.12180

B2U

Infos

# 156

3249.47090

0.00000

AG

Infos