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Ovalene- (C32H14-)
Electronic States :

Energy
(eV)

-1228.31917

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00793
b
0.00485
c
0.00301

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

62.03040

0.00000

AU

Infos

# 2

63.20790

0.53590

B3U

Infos

# 3

111.15000

2.80640

B3U

Infos

# 4

126.95610

0.00000

B1G

Infos

# 5

156.58090

0.00000

B2G

Infos

# 6

203.56570

0.00000

B1G

Infos

# 7

210.64120

0.02230

B3U

Infos

# 8

261.98510

0.00000

AU

Infos

# 9

274.99340

16.28520

B1U

Infos

# 10

275.94200

0.00000

B2G

Infos

# 11

311.05710

0.00000

B3G

Infos

# 12

319.93510

0.00000

AG

Infos

# 13

335.43680

0.00000

B2G

Infos

# 14

338.11520

0.00000

B1G

Infos

# 15

339.81830

7.58660

B3U

Infos

# 16

349.75700

0.00000

AU

Infos

# 17

394.87650

10.78790

B2U

Infos

# 18

418.40080

0.04910

B3U

Infos

# 19

421.38490

0.00000

AG

Infos

# 20

425.23970

0.33220

B2U

Infos

# 21

451.98860

0.00000

AG

Infos

# 22

472.39700

0.00000

B3G

Infos

# 23

487.40360

4.69950

B1U

Infos

# 24

490.21570

0.00000

AU

Infos

# 25

502.39930

0.00000

B2G

Infos

# 26

528.02820

0.00000

B1G

Infos

# 27

535.65100

1.22820

B2U

Infos

# 28

536.36820

0.00000

B3G

Infos

# 29

568.39610

13.20020

B3U

Infos

# 30

576.51940

0.01110

B1U

Infos

# 31

578.09610

0.00000

B2G

Infos

# 32

582.03910

0.00000

AG

Infos

# 33

588.26710

0.00000

B1G

Infos

# 34

631.92560

0.00000

AU

Infos

# 35

640.87750

0.00000

B3G

Infos

# 36

650.24020

30.86490

B3U

Infos

# 37

657.08160

0.17370

B1U

Infos

# 38

677.65040

33.35290

B2U

Infos

# 39

683.16880

0.00000

AU

Infos

# 40

689.55360

0.00000

B2G

Infos

# 41

709.96180

3.15810

B1U

Infos

# 42

714.20700

0.00000

B3G

Infos

# 43

753.43900

0.00000

AG

Infos

# 44

756.32840

0.00000

B1G

Infos

# 45

757.64550

1.39320

B3U

Infos

# 46

763.51380

0.00000

B2G

Infos

# 47

779.24430

1.82610

B2U

Infos

# 48

784.66890

1.45320

B1U

Infos

# 49

796.23270

0.40420

B3U

Infos

# 50

806.00490

0.00000

B2G

Infos

# 51

812.81710

0.00000

B1G

Infos

# 52

823.14310

0.00000

AU

Infos

# 53

840.39630

0.00000

B1G

Infos

# 54

844.12420

182.22490

B3U

Infos

# 55

862.44600

0.00000

B2G

Infos

# 56

870.90200

0.00000

B3G

Infos

# 57

892.75690

0.00000

AU

Infos

# 58

900.93760

0.00000

B3G

Infos

# 59

902.83090

85.18600

B3U

Infos

# 60

908.94550

0.00000

AG

Infos

# 61

916.34780

0.16810

B1U

Infos

# 62

927.94700

0.00000

AU

Infos

# 63

930.07650

0.00000

B2G

Infos

# 64

936.94300

0.00000

B1G

Infos

# 65

940.25640

0.12890

B3U

Infos

# 66

951.25860

0.00000

AU

Infos

# 67

951.40070

0.00000

B2G

Infos

# 68

989.08580

5.70420

B2U

Infos

# 69

1036.88720

0.00000

B2G

Infos

# 70

1062.13980

0.00000

AG

Infos

# 71

1067.79890

4.18890

B1U

Infos

# 72

1084.49590

4.27940

B2U

Infos

# 73

1125.25130

0.00000

B3G

Infos

# 74

1143.15030

0.00000

B3G

Infos

# 75

1152.42980

0.00000

AG

Infos

# 76

1157.28320

0.00120

B2U

Infos

# 77

1164.12390

77.38100

B1U

Infos

# 78

1171.08470

0.00000

AG

Infos

# 79

1193.65760

7.05160

B2U

Infos

# 80

1205.53930

0.00000

B3G

Infos

# 81

1233.98200

0.00000

B3G

Infos

# 82

1238.61180

6.09670

B1U

Infos

# 83

1241.88410

4.00270

B2U

Infos

# 84

1247.23710

0.00000

AG

Infos

# 85

1250.63060

0.02660

B2U

Infos

# 86

1272.77290

0.00000

AG

Infos

# 87

1284.93140

49.04980

B1U

Infos

# 88

1308.42720

9.01870

B1U

Infos

# 89

1333.66100

0.00000

B3G

Infos

# 90

1338.29820

0.00000

AG

Infos

# 91

1355.93390

665.42180

B2U

Infos

# 92

1387.63730

0.00000

AG

Infos

# 93

1397.45520

20.09000

B2U

Infos

# 94

1400.66960

138.06280

B1U

Infos

# 95

1404.37660

0.00000

B3G

Infos

# 96

1406.35270

0.00000

AG

Infos

# 97

1413.19000

10.94490

B2U

Infos

# 98

1425.36350

0.00000

B3G

Infos

# 99

1436.38410

0.00000

B3G

Infos

# 100

1448.60260

26.97740

B2U

Infos

# 101

1452.81610

0.00000

AG

Infos

# 102

1453.14380

41.13850

B1U

Infos

# 103

1460.26220

0.82920

B1U

Infos

# 104

1469.33310

0.82090

B2U

Infos

# 105

1493.89890

0.00000

AG

Infos

# 106

1505.26210

75.08660

B2U

Infos

# 107

1511.12250

0.00000

B3G

Infos

# 108

1523.91710

0.00000

AG

Infos

# 109

1536.07710

0.00000

B3G

Infos

# 110

1550.64510

6.73520

B1U

Infos

# 111

1558.94070

0.00000

B3G

Infos

# 112

1587.58410

9.16780

B1U

Infos

# 113

1597.29950

121.64240

B2U

Infos

# 114

1614.57990

0.00000

B3G

Infos

# 115

1633.68810

62.83320

B1U

Infos

# 116

1634.64030

112.83820

B2U

Infos

# 117

1637.86900

0.00000

AG

Infos

# 118

1648.90740

0.00000

AG

Infos

# 119

3153.56340

2.82140

B1U

Infos

# 120

3153.65280

0.00000

B3G

Infos

# 121

3155.73110

0.00000

AG

Infos

# 122

3155.86200

45.90010

B2U

Infos

# 123

3157.05900

0.00000

B3G

Infos

# 124

3157.08920

4.58400

B1U

Infos

# 125

3166.91400

0.00000

AG

Infos

# 126

3166.95220

9.04430

B1U

Infos

# 127

3175.97410

21.50890

B2U

Infos

# 128

3176.57670

0.00000

AG

Infos

# 129

3177.88050

0.00000

B3G

Infos

# 130

3179.28130

200.44890

B1U

Infos

# 131

3179.63970

209.93720

B2U

Infos

# 132

3181.14410

0.00000

AG

Infos