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Triphenylene- (C18H12-)
Electronic States :

Energy
(eV)

-693.32721

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01696
b
0.01681
c
0.00845

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.06010

0.00000

A2

Infos

# 2

67.83270

0.01050

B1

Infos

# 3

97.96450

0.00000

A2

Infos

# 4

125.11190

1.92370

B1

Infos

# 5

175.60820

1447.71550

B2

Infos

# 6

256.23290

4.36110

A1

Infos

# 7

262.13480

0.01150

B1

Infos

# 8

265.77190

0.00000

A2

Infos

# 9

267.68400

187.26480

B2

Infos

# 10

401.77650

0.00000

A2

Infos

# 11

405.96330

0.13100

A1

Infos

# 12

416.02080

12.58820

B1

Infos

# 13

422.05430

0.59390

A1

Infos

# 14

442.35740

0.03030

B1

Infos

# 15

446.38870

1540.87760

B2

Infos

# 16

536.41000

2.44990

B1

Infos

# 17

539.60740

0.00000

A2

Infos

# 18

557.96490

3.23120

B2

Infos

# 19

583.59110

0.00000

A2

Infos

# 20

602.24370

8.88820

B2

Infos

# 21

618.26450

5.88460

A1

Infos

# 22

646.20860

280.88400

B2

Infos

# 23

676.09770

0.00000

A2

Infos

# 24

693.45690

0.02430

B1

Infos

# 25

695.43540

0.92380

A1

Infos

# 26

699.87230

236.58870

B1

Infos

# 27

725.31260

0.00000

A2

Infos

# 28

733.46580

3.88520

B1

Infos

# 29

753.34670

0.00000

A2

Infos

# 30

776.70710

12.98970

A1

Infos

# 31

787.32800

0.00000

A2

Infos

# 32

796.83380

8.84090

B1

Infos

# 33

804.29320

773.64290

B2

Infos

# 34

861.84860

0.00000

A2

Infos

# 35

889.82180

6.80300

B1

Infos

# 36

912.43850

1.50580

B1

Infos

# 37

913.88100

0.00000

A2

Infos

# 38

930.84860

0.00000

A2

Infos

# 39

931.64940

0.58940

B1

Infos

# 40

994.74270

42.62770

A1

Infos

# 41

998.91510

0.16550

B2

Infos

# 42

1026.48790

55.72180

A1

Infos

# 43

1035.21500

44.44580

B2

Infos

# 44

1038.19980

0.00000

A2

Infos

# 45

1067.79400

3.78520

B2

Infos

# 46

1072.25810

21.03350

A1

Infos

# 47

1103.87780

378.32240

B2

Infos

# 48

1106.04080

0.26440

A1

Infos

# 49

1129.00450

661.44880

B2

Infos

# 50

1145.43530

24.71040

B2

Infos

# 51

1166.84380

7.45320

A1

Infos

# 52

1182.82800

3.24010

A1

Infos

# 53

1235.72910

136.23980

A1

Infos

# 54

1266.81900

97.27350

B2

Infos

# 55

1294.07490

6.32690

A1

Infos

# 56

1296.46090

30.94270

B2

Infos

# 57

1309.98630

1032.32120

B2

Infos

# 58

1323.02230

60.74470

A1

Infos

# 59

1374.31930

13.98500

A1

Infos

# 60

1385.60850

106.03010

B2

Infos

# 61

1398.53880

37.61990

A1

Infos

# 62

1425.97480

24.05210

B2

Infos

# 63

1458.15540

3.06380

A1

Infos

# 64

1466.64760

53.04020

B2

Infos

# 65

1484.86330

32.94980

A1

Infos

# 66

1501.72370

15.07050

A1

Infos

# 67

1522.98160

190.56930

B2

Infos

# 68

1541.83840

129.66330

B2

Infos

# 69

1542.03580

43.85420

A1

Infos

# 70

1579.10460

28.12500

A1

Infos

# 71

1613.86270

29.48400

B2

Infos

# 72

1629.70440

76.19630

A1

Infos

# 73

3145.54460

129.91450

B2

Infos

# 74

3146.79660

0.63880

A1

Infos

# 75

3150.09420

50.67000

B2

Infos

# 76

3168.88570

22.75460

A1

Infos

# 77

3171.31870

61.79750

B2

Infos

# 78

3178.77740

11.75070

A1

Infos

# 79

3183.86800

7.83810

B2

Infos

# 80

3191.23420

26.17170

A1

Infos

# 81

3192.82560

1.65020

B2

Infos

# 82

3208.89830

97.91670

A1

Infos

# 83

3209.32160

31.95140

B2

Infos

# 84

3213.18230

0.83740

A1

Infos