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Biphenylene++ (C12H8++)
Electronic States :

Energy
(eV)

-461.41626

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.08683
b
0.02322
c
0.01832

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

92.67440

7.02400

B3U

Infos

# 2

109.15200

0.00000

AU

Infos

# 3

218.79560

1.73770

B2U

Infos

# 4

237.82020

0.00000

B2G

Infos

# 5

351.06890

0.00000

B1G

Infos

# 6

365.34950

3.20200

B3U

Infos

# 7

401.02840

0.00000

AU

Infos

# 8

407.80070

0.00000

AG

Infos

# 9

521.94100

0.00000

B2G

Infos

# 10

561.23370

0.00000

B3G

Infos

# 11

590.86010

35.98240

B1U

Infos

# 12

600.15040

0.00000

B3G

Infos

# 13

687.90540

0.00000

B1G

Infos

# 14

704.37480

5.26960

B2U

Infos

# 15

766.13870

0.00000

AG

Infos

# 16

773.77790

149.46080

B3U

Infos

# 17

793.12980

0.00000

AU

Infos

# 18

825.07920

0.00000

B2G

Infos

# 19

900.90180

0.00000

B1G

Infos

# 20

909.57530

0.00000

AU

Infos

# 21

951.71330

128.39150

B1U

Infos

# 22

955.71610

0.00000

AG

Infos

# 23

965.97450

9.12960

B1U

Infos

# 24

970.21300

0.00000

B3G

Infos

# 25

1012.87010

0.00000

B2G

Infos

# 26

1014.91900

3.45820

B3U

Infos

# 27

1042.56260

0.00000

AU

Infos

# 28

1044.01850

0.00000

B1G

Infos

# 29

1088.99970

7.67390

B2U

Infos

# 30

1153.90690

0.00000

B3G

Infos

# 31

1155.76810

8.20740

B2U

Infos

# 32

1179.54710

0.00000

AG

Infos

# 33

1204.86130

3.86260

B1U

Infos

# 34

1239.80450

0.00000

AG

Infos

# 35

1303.73740

0.00000

B3G

Infos

# 36

1334.41330

19.42610

B2U

Infos

# 37

1390.41630

5.10780

B1U

Infos

# 38

1402.10950

0.00000

AG

Infos

# 39

1447.77130

145.50330

B1U

Infos

# 40

1489.55460

0.00000

B3G

Infos

# 41

1492.11440

8.60590

B2U

Infos

# 42

1519.01450

0.00000

AG

Infos

# 43

1527.02840

511.86890

B1U

Infos

# 44

1536.53520

34.44840

B2U

Infos

# 45

1562.81450

0.00000

B3G

Infos

# 46

1681.23430

0.00000

AG

Infos

# 47

3211.69130

0.00000

B3G

Infos

# 48

3211.75250

1.86490

B2U

Infos

# 49

3217.46860

65.64510

B1U

Infos

# 50

3217.70820

0.00000

AG

Infos

# 51

3232.05840

0.00000

B3G

Infos

# 52

3232.97530

108.74980

B2U

Infos

# 53

3233.52260

29.19240

B1U

Infos

# 54

3234.86760

0.00000

AG

Infos