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Pentacene++ (C22H14++)
Electronic States :

Energy
(eV)

-846.37578

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04392
b
0.00390
c
0.00358

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

37.83990

1.91750

B3U

Infos

# 2

71.03810

0.00000

AU

Infos

# 3

98.35960

0.00000

B1G

Infos

# 4

116.28190

1.17140

B1U

Infos

# 5

150.32890

0.00000

B2G

Infos

# 6

181.53600

1.24810

B3U

Infos

# 7

235.54640

0.00000

B3G

Infos

# 8

244.49130

0.00000

AU

Infos

# 9

259.72490

0.00000

AG

Infos

# 10

275.13720

0.00000

B1G

Infos

# 11

345.99700

0.00000

B2G

Infos

# 12

356.29190

0.02120

B1U

Infos

# 13

371.05210

0.00000

B3U

Infos

# 14

432.76200

0.00000

B1G

Infos

# 15

433.60800

48.93490

B3U

Infos

# 16

443.97610

0.00000

B3G

Infos

# 17

467.97690

5.53070

B3U

Infos

# 18

470.15660

0.00000

B1G

Infos

# 19

479.35580

24.22790

B2U

Infos

# 20

489.12170

0.00000

AU

Infos

# 21

500.34420

0.00000

B3G

Infos

# 22

516.47380

0.00000

B2G

Infos

# 23

553.47200

0.50190

B1U

Infos

# 24

597.07580

0.00000

AG

Infos

# 25

614.43460

27.88970

B2U

Infos

# 26

627.74120

0.00000

AG

Infos

# 27

694.59460

0.00000

AU

Infos

# 28

722.68110

0.00000

B3G

Infos

# 29

740.60710

0.00000

B2G

Infos

# 30

756.27310

22.42620

B2U

Infos

# 31

765.86580

0.00000

AU

Infos

# 32

768.07380

98.68640

B3U

Infos

# 33

768.97570

0.00000

B1G

Infos

# 34

771.57130

0.00000

AG

Infos

# 35

784.67450

0.00000

B2G

Infos

# 36

811.48360

0.00000

AG

Infos

# 37

831.85680

0.19760

B1U

Infos

# 38

865.52910

0.00000

B2G

Infos

# 39

880.58090

0.00000

AU

Infos

# 40

882.35300

4.53930

B3U

Infos

# 41

902.86940

2.83390

B2U

Infos

# 42

910.04440

0.00410

B1U

Infos

# 43

913.60270

0.00000

B2G

Infos

# 44

924.75240

0.00000

B3G

Infos

# 45

931.23970

0.00000

B1G

Infos

# 46

950.25090

0.00000

AU

Infos

# 47

964.57170

65.86420

B3U

Infos

# 48

969.68910

0.00000

B2G

Infos

# 49

997.02810

0.00000

B1G

Infos

# 50

998.04560

12.73560

B3U

Infos

# 51

1025.71900

0.00000

AU

Infos

# 52

1025.73240

0.00000

B2G

Infos

# 53

1048.90640

38.99620

B2U

Infos

# 54

1049.56490

0.00000

AG

Infos

# 55

1125.00270

0.28450

B1U

Infos

# 56

1134.37190

0.00000

B3G

Infos

# 57

1182.69580

2.32720

B2U

Infos

# 58

1199.80980

0.00000

AG

Infos

# 59

1200.41350

0.00000

B3G

Infos

# 60

1203.84600

260.24030

B2U

Infos

# 61

1208.55830

0.20790

B1U

Infos

# 62

1230.98300

0.00000

AG

Infos

# 63

1242.04350

0.00000

B3G

Infos

# 64

1253.35990

328.63060

B2U

Infos

# 65

1290.96600

14.37950

B1U

Infos

# 66

1304.56930

0.00000

B3G

Infos

# 67

1309.26630

0.00000

AG

Infos

# 68

1318.79120

26.36770

B1U

Infos

# 69

1322.94960

0.00000

B3G

Infos

# 70

1370.90990

4.74190

B1U

Infos

# 71

1385.47470

999.50770

B2U

Infos

# 72

1428.33630

0.00000

B3G

Infos

# 73

1438.40310

0.00000

AG

Infos

# 74

1440.86840

377.78310

B2U

Infos

# 75

1451.00390

2.65300

B2U

Infos

# 76

1465.22040

30.60210

B1U

Infos

# 77

1465.45470

0.00000

AG

Infos

# 78

1481.47530

74.30160

B2U

Infos

# 79

1506.79790

0.00000

AG

Infos

# 80

1538.88760

382.23010

B2U

Infos

# 81

1540.04480

84.90000

B1U

Infos

# 82

1548.11980

0.00000

B3G

Infos

# 83

1567.46920

0.00000

AG

Infos

# 84

1583.34220

25.62260

B1U

Infos

# 85

1584.13080

45.50070

B2U

Infos

# 86

1586.53280

0.00000

B3G

Infos

# 87

1594.78160

0.00000

AG

Infos

# 88

1628.84300

0.00000

B3G

Infos

# 89

3201.39050

1.54910

B1U

Infos

# 90

3202.32400

0.00000

B3G

Infos

# 91

3203.49230

0.00000

AG

Infos

# 92

3204.41730

0.04030

B2U

Infos

# 93

3204.82520

7.68730

B1U

Infos

# 94

3207.23920

0.00000

AG

Infos

# 95

3210.21480

5.56440

B1U

Infos

# 96

3210.27520

0.00000

B3G

Infos

# 97

3212.82700

1.56900

B2U

Infos

# 98

3212.89060

0.00000

AG

Infos

# 99

3225.57190

3.09180

B1U

Infos

# 100

3225.60000

0.00000

B3G

Infos

# 101

3234.89780

13.03880

B2U

Infos

# 102

3234.91600

0.00000

AG

Infos