Loading...
Biphenylene (C12H8)
Electronic States :

Energy
(eV)

-462.12258

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.09303
b
0.02221
c
0.01793

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

107.02310

3.64030

B3U

Infos

# 2

150.02820

0.00000

AU

Infos

# 3

207.68980

0.93420

B2U

Infos

# 4

317.35110

0.00000

B2G

Infos

# 5

381.93470

3.43040

B3U

Infos

# 6

396.50030

0.00000

AG

Infos

# 7

437.71440

0.00000

B2G

Infos

# 8

462.84420

0.00000

B1G

Infos

# 9

570.08690

0.00000

B3G

Infos

# 10

588.15670

0.00000

AU

Infos

# 11

603.25130

0.00000

B3G

Infos

# 12

621.10390

4.07900

B1U

Infos

# 13

725.74890

1.05750

B2U

Infos

# 14

727.57910

0.00000

B1G

Infos

# 15

748.24760

168.51350

B3U

Infos

# 16

759.66680

0.00000

B2G

Infos

# 17

779.31060

0.00000

AG

Infos

# 18

831.21290

0.00000

AU

Infos

# 19

882.26010

0.00000

B1G

Infos

# 20

906.68600

0.00000

AU

Infos

# 21

932.33630

11.17060

B3U

Infos

# 22

936.83380

0.00000

B2G

Infos

# 23

980.75590

0.00000

AU

Infos

# 24

980.92530

0.00000

B1G

Infos

# 25

987.08910

0.00000

B3G

Infos

# 26

990.60160

26.09910

B1U

Infos

# 27

1010.54630

0.00000

AG

Infos

# 28

1042.99670

0.03250

B1U

Infos

# 29

1065.71420

0.00020

B2U

Infos

# 30

1105.38140

0.00000

B3G

Infos

# 31

1136.28230

0.00000

AG

Infos

# 32

1141.13700

13.11730

B2U

Infos

# 33

1174.37740

8.21370

B1U

Infos

# 34

1184.37830

0.00000

AG

Infos

# 35

1280.65880

3.88580

B2U

Infos

# 36

1302.21550

0.00000

B3G

Infos

# 37

1318.55570

28.65380

B1U

Infos

# 38

1424.29030

0.00000

AG

Infos

# 39

1451.15870

38.45650

B1U

Infos

# 40

1469.49350

5.73220

B2U

Infos

# 41

1472.37580

0.00000

B3G

Infos

# 42

1513.28040

0.00000

AG

Infos

# 43

1629.85350

1.52310

B2U

Infos

# 44

1635.82310

0.04810

B1U

Infos

# 45

1652.97220

0.00000

B3G

Infos

# 46

1713.69350

0.00000

AG

Infos

# 47

3184.87170

0.00000

B3G

Infos

# 48

3185.27060

0.48590

B2U

Infos

# 49

3197.84500

13.59180

B1U

Infos

# 50

3198.71350

0.00000

AG

Infos

# 51

3206.04450

0.00000

B3G

Infos

# 52

3206.90870

31.83560

B2U

Infos

# 53

3213.27110

36.32060

B1U

Infos

# 54

3214.34200

0.00000

AG

Infos