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Pentacene++ (C22H14++)
Electronic States :

Energy
(eV)

-846.39932

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04380
b
0.00392
c
0.00360

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

36.91280

1.04940

B3U

Infos

# 2

72.74210

0.00000

AU

Infos

# 3

98.03970

0.00000

B1G

Infos

# 4

121.32030

0.02730

B1U

Infos

# 5

152.14290

0.00000

B2G

Infos

# 6

182.11560

1.97930

B3U

Infos

# 7

239.98590

0.00000

B3G

Infos

# 8

247.86270

0.00000

AU

Infos

# 9

261.32470

0.00000

AG

Infos

# 10

273.44400

0.00000

B1G

Infos

# 11

362.85670

0.43830

B1U

Infos

# 12

364.86600

0.00000

B2G

Infos

# 13

393.04090

0.07670

B3U

Infos

# 14

431.87540

0.00000

B3G

Infos

# 15

434.98880

53.41420

B3U

Infos

# 16

442.93400

0.00000

B1G

Infos

# 17

468.71310

0.00000

B1G

Infos

# 18

484.58880

1.91150

B2U

Infos

# 19

485.07820

6.02030

B3U

Infos

# 20

489.00900

0.00000

B3G

Infos

# 21

495.42160

0.00000

AU

Infos

# 22

534.16360

0.00000

B2G

Infos

# 23

579.86100

1.13020

B1U

Infos

# 24

604.08090

0.00000

AG

Infos

# 25

622.93490

3.50470

B2U

Infos

# 26

625.07420

0.00000

AG

Infos

# 27

702.07000

0.00000

AU

Infos

# 28

727.19690

0.00000

B3G

Infos

# 29

750.41160

0.00000

B2G

Infos

# 30

757.02100

3.30160

B2U

Infos

# 31

764.66890

0.00000

AG

Infos

# 32

778.31860

0.00000

B1G

Infos

# 33

779.50820

105.19900

B3U

Infos

# 34

780.36710

0.00000

AU

Infos

# 35

794.19600

0.00000

B2G

Infos

# 36

811.64710

0.00000

AG

Infos

# 37

846.06980

0.06050

B1U

Infos

# 38

878.65530

0.00000

B2G

Infos

# 39

890.55860

0.00000

AU

Infos

# 40

905.32790

8.49020

B2U

Infos

# 41

908.71670

0.21140

B1U

Infos

# 42

920.45110

10.94320

B3U

Infos

# 43

925.36500

0.00000

B3G

Infos

# 44

927.87520

0.00000

B2G

Infos

# 45

955.56250

0.00000

B1G

Infos

# 46

967.58950

0.00000

AU

Infos

# 47

989.54290

26.51760

B3U

Infos

# 48

1001.65920

0.00000

B2G

Infos

# 49

1004.42550

0.00000

B1G

Infos

# 50

1007.89250

32.25100

B3U

Infos

# 51

1032.65330

0.00000

AU

Infos

# 52

1032.83980

0.00000

B2G

Infos

# 53

1048.92930

32.13760

B2U

Infos

# 54

1049.48890

0.00000

AG

Infos

# 55

1138.66940

0.05510

B1U

Infos

# 56

1142.46990

0.00000

B3G

Infos

# 57

1178.42200

0.00000

B3G

Infos

# 58

1195.55620

19.53360

B2U

Infos

# 59

1201.30160

0.00000

AG

Infos

# 60

1216.92310

391.63450

B2U

Infos

# 61

1220.55830

2.33670

B1U

Infos

# 62

1234.91730

0.00000

AG

Infos

# 63

1273.83280

0.00000

B3G

Infos

# 64

1277.21990

0.64410

B2U

Infos

# 65

1306.43660

10.05050

B1U

Infos

# 66

1307.41230

0.00000

B3G

Infos

# 67

1316.80830

0.00000

B3G

Infos

# 68

1333.09580

30.16470

B1U

Infos

# 69

1339.96270

0.00000

AG

Infos

# 70

1369.59210

11.15660

B1U

Infos

# 71

1410.48090

1168.52370

B2U

Infos

# 72

1428.38340

0.00000

AG

Infos

# 73

1436.18410

0.00000

B3G

Infos

# 74

1458.05530

8.65520

B2U

Infos

# 75

1467.12590

0.00000

AG

Infos

# 76

1480.31120

59.08790

B2U

Infos

# 77

1481.84920

22.91320

B1U

Infos

# 78

1486.37400

0.00000

B3G

Infos

# 79

1501.53820

346.32200

B2U

Infos

# 80

1519.77800

0.00000

AG

Infos

# 81

1552.49660

630.74320

B2U

Infos

# 82

1554.20650

0.00000

B3G

Infos

# 83

1567.85190

0.00000

AG

Infos

# 84

1592.03470

921.35300

B2U

Infos

# 85

1594.50000

0.00000

AG

Infos

# 86

1612.19020

78.27830

B1U

Infos

# 87

1634.45680

71.23130

B1U

Infos

# 88

1640.18550

0.00000

B3G

Infos

# 89

3198.37940

0.16600

B1U

Infos

# 90

3199.98400

0.00000

AG

Infos

# 91

3200.93090

0.00000

B3G

Infos

# 92

3201.86680

5.70560

B1U

Infos

# 93

3202.50610

2.68030

B2U

Infos

# 94

3203.68370

0.00000

AG

Infos

# 95

3211.06410

0.00000

B3G

Infos

# 96

3211.07100

2.07300

B1U

Infos

# 97

3213.55050

0.00950

B2U

Infos

# 98

3213.61230

0.00000

AG

Infos

# 99

3225.16490

0.00000

B3G

Infos

# 100

3225.21890

3.65200

B1U

Infos

# 101

3234.41980

12.41440

B2U

Infos

# 102

3234.42000

0.00000

AG

Infos