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Pentacene+ (C22H14+)
Electronic States :

Energy
(eV)

-846.76214

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04384
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

37.48410

0.61900

B3U

Infos

# 2

72.83460

0.00000

AU

Infos

# 3

101.17630

0.00000

B1G

Infos

# 4

117.40820

0.87520

B1U

Infos

# 5

153.27830

0.00000

B2G

Infos

# 6

189.52170

1.76660

B3U

Infos

# 7

236.95050

0.00000

B3G

Infos

# 8

248.45840

0.00000

AU

Infos

# 9

262.19400

0.00000

AG

Infos

# 10

287.11780

0.00000

B1G

Infos

# 11

360.57160

0.16880

B1U

Infos

# 12

363.84980

0.00000

B2G

Infos

# 13

386.50860

0.00360

B3U

Infos

# 14

444.74170

0.00000

B3G

Infos

# 15

451.65650

35.49980

B3U

Infos

# 16

460.35770

0.00000

B1G

Infos

# 17

474.06910

0.00000

B1G

Infos

# 18

482.50460

11.97270

B3U

Infos

# 19

486.92820

0.22610

B2U

Infos

# 20

500.77910

0.00000

B3G

Infos

# 21

517.29540

0.00000

AU

Infos

# 22

549.09760

0.00000

B2G

Infos

# 23

575.95570

1.71910

B1U

Infos

# 24

608.48650

0.00000

AG

Infos

# 25

629.36350

0.60630

B2U

Infos

# 26

631.44570

0.00000

AG

Infos

# 27

721.06430

0.00000

AU

Infos

# 28

724.37810

0.00000

B3G

Infos

# 29

757.35720

2.16020

B2U

Infos

# 30

761.03460

0.00000

B2G

Infos

# 31

766.56240

0.00000

AG

Infos

# 32

767.71520

102.34440

B3U

Infos

# 33

769.06400

0.00000

B1G

Infos

# 34

788.81470

0.00000

AU

Infos

# 35

798.10360

0.00000

B2G

Infos

# 36

809.87930

0.00000

AG

Infos

# 37

839.29350

0.08120

B1U

Infos

# 38

860.93910

0.00000

B2G

Infos

# 39

873.00700

0.00000

AU

Infos

# 40

881.21100

16.72050

B3U

Infos

# 41

903.61450

0.08310

B2U

Infos

# 42

904.40730

0.00000

B2G

Infos

# 43

911.45520

0.95700

B1U

Infos

# 44

924.79880

0.00000

B1G

Infos

# 45

927.22030

0.00000

B3G

Infos

# 46

942.03130

0.00000

AU

Infos

# 47

958.72860

73.24520

B3U

Infos

# 48

967.53240

0.00000

B2G

Infos

# 49

990.73390

0.00000

B1G

Infos

# 50

991.60530

16.73210

B3U

Infos

# 51

1015.39700

0.00000

AU

Infos

# 52

1015.44900

0.00000

B2G

Infos

# 53

1038.61350

1.25720

B2U

Infos

# 54

1039.39050

0.00000

AG

Infos

# 55

1145.72040

6.37560

B1U

Infos

# 56

1154.95970

0.00000

B3G

Infos

# 57

1178.14510

33.10460

B2U

Infos

# 58

1191.80220

0.00000

AG

Infos

# 59

1193.17840

0.00000

B3G

Infos

# 60

1198.51170

209.31920

B2U

Infos

# 61

1214.11180

2.34360

B1U

Infos

# 62

1222.93160

0.00000

AG

Infos

# 63

1266.41730

0.00000

B3G

Infos

# 64

1266.70870

120.47990

B2U

Infos

# 65

1302.48120

1.24460

B1U

Infos

# 66

1304.00740

0.00000

B3G

Infos

# 67

1313.41760

0.00000

B3G

Infos

# 68

1326.99460

28.27100

B1U

Infos

# 69

1338.17170

0.00000

AG

Infos

# 70

1370.13340

9.39890

B1U

Infos

# 71

1417.21530

408.26140

B2U

Infos

# 72

1427.49180

0.00000

B3G

Infos

# 73

1435.04700

0.00000

AG

Infos

# 74

1438.75200

651.61260

B2U

Infos

# 75

1448.80600

0.00000

AG

Infos

# 76

1449.72640

259.75900

B2U

Infos

# 77

1477.84910

21.80710

B2U

Infos

# 78

1482.69780

5.58330

B1U

Infos

# 79

1506.42300

0.00000

AG

Infos

# 80

1534.72900

386.74160

B2U

Infos

# 81

1559.36210

0.00000

AG

Infos

# 82

1571.07060

0.00000

B3G

Infos

# 83

1576.47230

0.00000

B3G

Infos

# 84

1578.49230

293.02880

B2U

Infos

# 85

1589.93200

0.00000

AG

Infos

# 86

1630.85080

2.22170

B1U

Infos

# 87

1646.63880

20.28900

B1U

Infos

# 88

1657.77820

0.00000

B3G

Infos

# 89

3192.74860

0.06250

B1U

Infos

# 90

3194.75280

0.00000

AG

Infos

# 91

3194.93520

0.00000

B3G

Infos

# 92

3196.37300

0.37780

B1U

Infos

# 93

3196.98190

0.27690

B2U

Infos

# 94

3198.96380

0.00000

AG

Infos

# 95

3200.66020

0.14000

B1U

Infos

# 96

3200.71160

0.00000

B3G

Infos

# 97

3204.24400

1.99030

B2U

Infos

# 98

3204.40280

0.00000

AG

Infos

# 99

3216.92070

0.00000

B3G

Infos

# 100

3216.94150

6.78920

B1U

Infos

# 101

3227.67240

14.03380

B2U

Infos

# 102

3227.71440

0.00000

AG

Infos