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Biphenylene++ (C12H8++)
Electronic States :

Energy
(eV)

-461.37480

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.09041
b
0.02237
c
0.01793

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

97.94290

7.20690

B3U

Infos

# 2

121.04750

0.00000

AU

Infos

# 3

214.27860

0.80810

B2U

Infos

# 4

258.73980

0.00000

B2G

Infos

# 5

324.17820

9.42560

B3U

Infos

# 6

376.03390

0.00000

B1G

Infos

# 7

398.37230

0.00000

AG

Infos

# 8

436.32140

0.00000

AU

Infos

# 9

437.92280

0.00000

B2G

Infos

# 10

480.51230

194.95670

B1U

Infos

# 11

505.26120

0.00000

B3G

Infos

# 12

579.56780

0.00000

B3G

Infos

# 13

591.69380

0.00000

B1G

Infos

# 14

722.97680

0.96080

B2U

Infos

# 15

754.29290

128.99910

B3U

Infos

# 16

754.43280

0.00000

AU

Infos

# 17

767.15800

0.00000

B2G

Infos

# 18

770.05200

0.00000

AG

Infos

# 19

875.48780

0.00000

B1G

Infos

# 20

894.55860

0.00000

AU

Infos

# 21

936.17570

410.15240

B1U

Infos

# 22

970.43340

0.00000

B3G

Infos

# 23

981.40810

1.81030

B3U

Infos

# 24

982.89650

0.00000

B2G

Infos

# 25

989.42210

0.00000

B3G

Infos

# 26

995.26230

0.00000

AG

Infos

# 27

1007.20130

23.32310

B1U

Infos

# 28

1013.45840

0.00000

B1G

Infos

# 29

1016.09180

0.00000

AU

Infos

# 30

1048.70860

49.16170

B2U

Infos

# 31

1151.84060

74.33860

B1U

Infos

# 32

1154.56280

0.00000

AG

Infos

# 33

1155.18280

1.68160

B2U

Infos

# 34

1213.32370

0.00000

AG

Infos

# 35

1300.59530

0.00000

B3G

Infos

# 36

1301.78930

5.36530

B2U

Infos

# 37

1324.74200

286.41540

B1U

Infos

# 38

1383.66290

0.00000

B3G

Infos

# 39

1397.21740

19.50070

B1U

Infos

# 40

1411.61830

0.00000

AG

Infos

# 41

1442.62850

160.79710

B2U

Infos

# 42

1451.66130

2.95930

B1U

Infos

# 43

1474.08380

0.00000

B3G

Infos

# 44

1528.49310

0.00000

AG

Infos

# 45

1602.11540

1.48120

B2U

Infos

# 46

1692.30910

0.00000

AG

Infos

# 47

3216.74940

0.00000

B3G

Infos

# 48

3217.30300

0.17830

B2U

Infos

# 49

3221.63720

4.61830

B1U

Infos

# 50

3222.31800

0.00000

AG

Infos

# 51

3224.68330

0.00000

B3G

Infos

# 52

3225.29830

91.44130

B2U

Infos

# 53

3229.98020

80.85260

B1U

Infos

# 54

3230.81910

0.00000

AG

Infos