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Pentacene (C22H14)
Electronic States :

Energy
(eV)

-846.98406

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.04379
b
0.00391
c
0.00359

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

38.63300

0.45250

B3U

Infos

# 2

73.02710

0.00000

AU

Infos

# 3

104.65590

0.00000

B1G

Infos

# 4

118.35350

1.13560

B1U

Infos

# 5

152.52690

0.00000

B2G

Infos

# 6

196.43000

1.20560

B3U

Infos

# 7

236.41130

0.00000

B3G

Infos

# 8

246.10930

0.00000

AU

Infos

# 9

262.98000

0.00000

AG

Infos

# 10

297.09070

0.00000

B1G

Infos

# 11

357.07610

0.00000

B2G

Infos

# 12

359.06280

0.18930

B1U

Infos

# 13

380.36780

0.11580

B3U

Infos

# 14

449.79490

0.00000

B3G

Infos

# 15

473.79240

0.00000

B1G

Infos

# 16

475.53920

41.87940

B3U

Infos

# 17

478.99860

0.00470

B3U

Infos

# 18

484.22090

0.00000

B1G

Infos

# 19

488.87880

9.66690

B2U

Infos

# 20

507.49150

0.00000

B3G

Infos

# 21

531.61070

0.00000

AU

Infos

# 22

560.58740

0.00000

B2G

Infos

# 23

574.71640

2.34360

B1U

Infos

# 24

610.98310

0.00000

AG

Infos

# 25

633.16710

5.56050

B2U

Infos

# 26

641.14430

0.00000

AG

Infos

# 27

721.58370

0.00000

B3G

Infos

# 28

736.48850

0.00000

AU

Infos

# 29

748.91540

93.31710

B3U

Infos

# 30

750.81470

3.64040

B2U

Infos

# 31

755.48700

0.00000

B1G

Infos

# 32

766.69610

0.00000

AG

Infos

# 33

768.41180

0.00000

B2G

Infos

# 34

791.92720

0.00000

AU

Infos

# 35

800.89810

0.00000

B2G

Infos

# 36

802.68600

0.00000

AG

Infos

# 37

833.78170

0.13830

B1U

Infos

# 38

842.48550

0.00000

B2G

Infos

# 39

846.17730

22.84080

B3U

Infos

# 40

851.92520

0.00000

AU

Infos

# 41

883.54470

0.00000

B2G

Infos

# 42

896.78230

0.31510

B2U

Infos

# 43

898.71400

0.00000

B1G

Infos

# 44

913.49880

1.79210

B1U

Infos

# 45

924.43020

0.00000

AU

Infos

# 46

927.74860

0.00000

B3G

Infos

# 47

933.37480

114.14930

B3U

Infos

# 48

947.12870

0.00000

B2G

Infos

# 49

974.55020

0.00000

B1G

Infos

# 50

975.33670

16.94620

B3U

Infos

# 51

990.08720

0.00000

AU

Infos

# 52

990.12000

0.00000

B2G

Infos

# 53

1018.32540

11.59010

B2U

Infos

# 54

1020.28870

0.00000

AG

Infos

# 55

1143.04820

2.01030

B2U

Infos

# 56

1143.34910

12.05550

B1U

Infos

# 57

1154.71130

0.00000

B3G

Infos

# 58

1180.64840

0.00000

AG

Infos

# 59

1185.67540

0.04870

B2U

Infos

# 60

1195.60160

0.00000

B3G

Infos

# 61

1208.81300

3.57390

B1U

Infos

# 62

1212.59690

0.00000

AG

Infos

# 63

1248.98120

0.00000

B3G

Infos

# 64

1259.59290

1.61260

B2U

Infos

# 65

1295.81490

0.00400

B1U

Infos

# 66

1297.25340

0.00000

B3G

Infos

# 67

1315.46820

0.00000

B3G

Infos

# 68

1322.43550

14.01040

B1U

Infos

# 69

1342.99330

0.00000

AG

Infos

# 70

1372.98870

3.17410

B1U

Infos

# 71

1373.77420

11.53870

B2U

Infos

# 72

1413.71500

0.00000

B3G

Infos

# 73

1434.28070

0.00000

AG

Infos

# 74

1439.70770

0.07740

B2U

Infos

# 75

1444.40170

6.92650

B2U

Infos

# 76

1454.50310

0.00000

AG

Infos

# 77

1480.02100

0.13770

B2U

Infos

# 78

1482.17860

0.81030

B1U

Infos

# 79

1494.89710

0.00000

AG

Infos

# 80

1551.76000

2.94400

B2U

Infos

# 81

1571.70350

0.00000

AG

Infos

# 82

1587.11870

0.00000

AG

Infos

# 83

1590.31360

3.67640

B2U

Infos

# 84

1601.88380

0.00000

B3G

Infos

# 85

1649.03300

0.00000

B3G

Infos

# 86

1650.97150

1.06380

B1U

Infos

# 87

1681.21800

0.00000

B3G

Infos

# 88

1684.29310

7.46770

B1U

Infos

# 89

3176.63790

0.47760

B1U

Infos

# 90

3177.89230

0.00000

B3G

Infos

# 91

3178.47770

0.00000

AG

Infos

# 92

3179.32360

0.40590

B1U

Infos

# 93

3180.42930

1.74280

B2U

Infos

# 94

3180.64430

0.00000

B3G

Infos

# 95

3182.07660

28.48750

B1U

Infos

# 96

3183.08520

0.00000

AG

Infos

# 97

3185.12560

6.13010

B2U

Infos

# 98

3186.35680

0.00000

AG

Infos

# 99

3198.86360

0.00000

B3G

Infos

# 100

3198.91190

51.43460

B1U

Infos

# 101

3211.51240

72.96650

B2U

Infos

# 102

3211.65960

0.00000

AG

Infos