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Triphenylene++ (C18H12++)
Electronic States :

Energy
(eV)

-692.63677

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01701
b
0.01701
c
0.00850

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

46.16790

0.00000

B1

Infos

# 2

46.20340

0.00000

A2

Infos

# 3

81.17840

0.00000

A2

Infos

# 4

121.78660

8.07770

B1

Infos

# 5

202.12570

74.16470

A1

Infos

# 6

202.14260

74.15600

B2

Infos

# 7

239.94680

0.00000

B1

Infos

# 8

239.97260

0.00000

A2

Infos

# 9

351.01100

73.15560

B2

Infos

# 10

351.01360

73.14450

A1

Infos

# 11

390.56490

6.04970

B1

Infos

# 12

393.82430

0.00000

A2

Infos

# 13

393.83420

0.00000

B1

Infos

# 14

421.75410

0.00000

A1

Infos

# 15

465.21950

0.00000

A2

Infos

# 16

497.49370

0.00000

A2

Infos

# 17

497.51170

0.00000

B1

Infos

# 18

509.49910

109.90140

B2

Infos

# 19

509.50270

109.89560

A1

Infos

# 20

562.78800

0.00000

B2

Infos

# 21

585.99120

0.00000

B2

Infos

# 22

680.38890

0.00000

A1

Infos

# 23

709.13340

0.00000

B1

Infos

# 24

709.13670

0.00000

A2

Infos

# 25

758.42090

66.55290

A1

Infos

# 26

758.43050

66.54590

B2

Infos

# 27

766.61780

189.70560

B1

Infos

# 28

785.10880

0.00000

A2

Infos

# 29

785.11300

0.00000

B1

Infos

# 30

796.22000

0.00000

A2

Infos

# 31

879.84810

0.00000

B1

Infos

# 32

879.85800

0.00000

A2

Infos

# 33

910.12160

0.00000

A2

Infos

# 34

983.15820

0.00000

A2

Infos

# 35

983.16210

0.00000

B1

Infos

# 36

984.25800

312.01140

A1

Infos

# 37

984.26150

312.00270

B2

Infos

# 38

997.05830

1.83480

B1

Infos

# 39

998.71910

0.00000

B2

Infos

# 40

1007.53140

109.84460

A1

Infos

# 41

1007.53190

109.87810

B2

Infos

# 42

1017.20870

0.00000

A2

Infos

# 43

1023.85310

0.00000

A2

Infos

# 44

1023.85390

0.00000

B1

Infos

# 45

1053.37340

46.34110

B2

Infos

# 46

1053.37970

46.36070

A1

Infos

# 47

1068.42720

0.00000

A1

Infos

# 48

1131.19040

9.34480

A1

Infos

# 49

1131.19560

9.34430

B2

Infos

# 50

1160.89390

0.00000

B2

Infos

# 51

1221.87770

0.00000

A1

Infos

# 52

1237.92190

12.16120

A1

Infos

# 53

1237.92260

12.16740

B2

Infos

# 54

1293.77040

0.00000

A1

Infos

# 55

1309.28870

0.00000

B2

Infos

# 56

1335.15840

56.15160

A1

Infos

# 57

1335.16670

56.17380

B2

Infos

# 58

1388.56910

74.85840

A1

Infos

# 59

1388.57160

74.85540

B2

Infos

# 60

1397.27190

0.00010

A1

Infos

# 61

1408.63150

1.79490

A1

Infos

# 62

1408.63680

1.80310

B2

Infos

# 63

1475.38320

0.00000

B2

Infos

# 64

1487.64070

145.23060

A1

Infos

# 65

1487.64230

145.21270

B2

Infos

# 66

1505.62460

0.00000

A1

Infos

# 67

1514.77570

0.04130

B2

Infos

# 68

1514.78130

0.04080

A1

Infos

# 69

1537.89920

0.00000

A1

Infos

# 70

1558.91620

0.00000

B2

Infos

# 71

1620.37590

4.96680

B2

Infos

# 72

1620.38540

4.97430

A1

Infos

# 73

3221.60700

0.00000

B2

Infos

# 74

3222.27640

0.88160

A1

Infos

# 75

3222.27650

0.88180

B2

Infos

# 76

3231.02710

20.19310

A1

Infos

# 77

3231.02930

20.19370

B2

Infos

# 78

3231.97280

0.00000

A1

Infos

# 79

3247.32380

0.00010

B2

Infos

# 80

3249.48480

0.40580

A1

Infos

# 81

3249.52170

0.40380

B2

Infos

# 82

3269.51260

4.74850

B2

Infos

# 83

3269.52670

4.74750

A1

Infos

# 84

3271.10740

0.00020

A1

Infos