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Circumbiphenyl++ (C38H16++)
Electronic States :

Energy
(eV)

-1457.62997

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00642
b
0.00298
c
0.00204

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.76160

0.00000

AU

Infos

# 2

43.34440

1.10360

B3U

Infos

# 3

89.80230

0.00000

B2G

Infos

# 4

106.22200

11.23420

B3U

Infos

# 5

109.94990

0.00000

B1G

Infos

# 6

139.26960

0.00000

AU

Infos

# 7

154.33760

0.00000

B2G

Infos

# 8

206.15580

0.00010

B2U

Infos

# 9

213.34670

2.23430

B3U

Infos

# 10

243.63860

0.00000

B1G

Infos

# 11

249.31790

0.00000

B2G

Infos

# 12

273.89470

3.56790

B3U

Infos

# 13

274.83880

0.00000

AG

Infos

# 14

288.72120

0.00000

B1G

Infos

# 15

291.73370

0.00000

B3G

Infos

# 16

295.33010

0.00000

AU

Infos

# 17

351.56840

0.00000

AU

Infos

# 18

367.89850

2.10940

B3U

Infos

# 19

372.21170

0.00000

AG

Infos

# 20

378.86110

0.00000

B2G

Infos

# 21

388.54890

3.51580

B1U

Infos

# 22

403.41180

3.63780

B2U

Infos

# 23

428.02050

0.00000

B2G

Infos

# 24

428.29340

0.00000

B3G

Infos

# 25

439.88100

3.54210

B1U

Infos

# 26

448.22620

0.00000

AG

Infos

# 27

460.22150

0.00000

B1G

Infos

# 28

470.89270

0.05580

B2U

Infos

# 29

485.05700

0.00000

AU

Infos

# 30

488.91130

0.00000

B3G

Infos

# 31

507.40530

7.08240

B3U

Infos

# 32

526.08160

0.00000

B1G

Infos

# 33

526.84630

2.77190

B1U

Infos

# 34

533.87980

0.00000

AG

Infos

# 35

553.87310

0.00000

B3G

Infos

# 36

555.46050

6.32570

B3U

Infos

# 37

558.72840

0.00000

AU

Infos

# 38

560.75590

0.00000

B2G

Infos

# 39

602.74600

0.12500

B2U

Infos

# 40

615.54080

4.19120

B1U

Infos

# 41

623.30000

0.00000

B2G

Infos

# 42

623.34830

18.42280

B3U

Infos

# 43

641.61510

0.00000

B1G

Infos

# 44

652.33230

6.99710

B1U

Infos

# 45

661.63170

4.72130

B2U

Infos

# 46

662.12860

0.00000

B3G

Infos

# 47

676.23970

0.00000

AG

Infos

# 48

708.26020

0.00000

AU

Infos

# 49

711.87170

0.00000

B2G

Infos

# 50

713.05700

0.15630

B1U

Infos

# 51

735.19690

0.00000

AG

Infos

# 52

747.77940

5.40470

B3U

Infos

# 53

757.29290

0.00160

B3U

Infos

# 54

765.62640

0.00000

B3G

Infos

# 55

774.08910

0.00000

B2G

Infos

# 56

777.10670

11.51520

B2U

Infos

# 57

791.81940

0.00000

B1G

Infos

# 58

800.88660

0.00000

AG

Infos

# 59

805.65040

0.00000

AU

Infos

# 60

820.54030

0.00000

B1G

Infos

# 61

827.45080

0.22340

B1U

Infos

# 62

845.42520

17.47000

B3U

Infos

# 63

852.81760

1.56880

B2U

Infos

# 64

860.36390

0.00000

B2G

Infos

# 65

864.19310

0.00000

AU

Infos

# 66

879.40580

0.00000

B1G

Infos

# 67

882.35660

0.00000

B3G

Infos

# 68

902.43010

215.68900

B3U

Infos

# 69

902.62830

0.00000

B2G

Infos

# 70

954.36920

0.00000

B3G

Infos

# 71

971.52420

0.00000

AU

Infos

# 72

978.01860

3.88210

B1U

Infos

# 73

989.65300

0.26660

B2U

Infos

# 74

990.54740

0.00000

B1G

Infos

# 75

994.02350

0.00000

B2G

Infos

# 76

997.52340

0.00000

AU

Infos

# 77

1002.21560

2.67310

B3U

Infos

# 78

1011.78070

0.00000

B1G

Infos

# 79

1014.64650

0.00000

B2G

Infos

# 80

1016.75060

0.86860

B3U

Infos

# 81

1019.37400

0.00000

AU

Infos

# 82

1021.17290

0.00000

AG

Infos

# 83

1070.15940

0.00000

B3G

Infos

# 84

1096.47560

0.00000

AG

Infos

# 85

1111.35040

76.30680

B1U

Infos

# 86

1146.42160

155.48500

B1U

Infos

# 87

1146.64340

18.26500

B2U

Infos

# 88

1171.45720

32.43130

B2U

Infos

# 89

1172.69670

0.00000

AG

Infos

# 90

1174.59650

0.00000

B2G

Infos

# 91

1176.41910

0.00000

B3G

Infos

# 92

1184.05240

0.00000

B3G

Infos

# 93

1199.61430

1.24750

B1U

Infos

# 94

1230.51920

26.43040

B2U

Infos

# 95

1231.71210

16.09110

B1U

Infos

# 96

1233.51800

0.00000

AG

Infos

# 97

1250.30210

166.08490

B1U

Infos

# 98

1254.31460

0.00000

B3G

Infos

# 99

1256.62270

7.65700

B2U

Infos

# 100

1258.40720

0.00000

AG

Infos

# 101

1264.95330

0.00000

B3G

Infos

# 102

1271.24410

3.97550

B2U

Infos

# 103

1291.06950

0.00000

AG

Infos

# 104

1319.12370

68.23610

B2U

Infos

# 105

1326.16670

6.93910

B1U

Infos

# 106

1347.32030

0.00000

AG

Infos

# 107

1364.88040

0.00000

B3G

Infos

# 108

1391.53990

111.98490

B2U

Infos

# 109

1393.25100

0.00000

AG

Infos

# 110

1397.61140

767.82830

B1U

Infos

# 111

1398.43670

0.00000

B3G

Infos

# 112

1410.10240

644.80020

B1U

Infos

# 113

1415.83730

218.15390

B2U

Infos

# 114

1416.51840

0.00000

AG

Infos

# 115

1431.74210

0.00000

B3G

Infos

# 116

1437.16910

0.94850

B2U

Infos

# 117

1441.76190

0.00000

B3G

Infos

# 118

1443.84480

0.00000

AG

Infos

# 119

1455.17540

3.34890

B1U

Infos

# 120

1472.23120

60.08020

B2U

Infos

# 121

1472.74900

0.00000

AG

Infos

# 122

1476.12480

34.75780

B1U

Infos

# 123

1490.84450

0.00000

AG

Infos

# 124

1494.50930

0.00000

B3G

Infos

# 125

1502.55750

0.62960

B2U

Infos

# 126

1511.84350

0.00000

B3G

Infos

# 127

1526.17880

6.07210

B1U

Infos

# 128

1541.07720

143.67500

B2U

Infos

# 129

1549.52160

0.00000

AG

Infos

# 130

1552.23780

131.59170

B1U

Infos

# 131

1555.27040

0.00000

B3G

Infos

# 132

1560.05110

0.00000

AG

Infos

# 133

1567.67870

58.69400

B2U

Infos

# 134

1570.01650

73.82000

B1U

Infos

# 135

1583.06820

2.47770

B2U

Infos

# 136

1609.06230

0.00000

B3G

Infos

# 137

1610.56920

0.00000

AG

Infos

# 138

1611.68400

450.33580

B1U

Infos

# 139

1647.78820

0.00000

AG

Infos

# 140

1648.83890

0.00000

B3G

Infos

# 141

3210.09660

0.00000

B3G

Infos

# 142

3210.14480

0.52370

B2U

Infos

# 143

3211.31700

0.29150

B1U

Infos

# 144

3211.41640

0.00000

AG

Infos

# 145

3214.35390

0.00090

B1U

Infos

# 146

3214.48160

0.00000

B3G

Infos

# 147

3215.44300

0.93690

B2U

Infos

# 148

3215.45810

0.00000

AG

Infos

# 149

3222.95770

0.00000

B3G

Infos

# 150

3223.01720

0.60560

B2U

Infos

# 151

3224.11590

0.04500

B1U

Infos

# 152

3224.18450

0.00000

AG

Infos

# 153

3241.02260

1.22930

B1U

Infos

# 154

3241.10920

0.00000

B3G

Infos

# 155

3259.89620

0.19040

B2U

Infos

# 156

3259.95980

0.00000

AG

Infos