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Ovalene (C32H14)
Electronic States :

Energy
(eV)

-1228.28049

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00792
b
0.00489
c
0.00302

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

63.16070

0.00000

AU

Infos

# 2

64.45610

0.79930

B3U

Infos

# 3

109.74740

5.13050

B3U

Infos

# 4

130.25740

0.00000

B1G

Infos

# 5

158.77390

0.00000

B2G

Infos

# 6

201.53870

0.00000

B1G

Infos

# 7

218.33850

0.01170

B3U

Infos

# 8

264.54810

0.00000

AU

Infos

# 9

278.15810

4.04860

B1U

Infos

# 10

280.03990

0.00000

B2G

Infos

# 11

313.88300

0.00000

B3G

Infos

# 12

322.86110

0.00000

AG

Infos

# 13

336.09340

0.00000

B1G

Infos

# 14

344.63880

0.00000

AU

Infos

# 15

350.73730

0.00000

B2G

Infos

# 16

352.76460

6.91350

B3U

Infos

# 17

394.76860

4.39700

B2U

Infos

# 18

421.91980

0.00000

AG

Infos

# 19

426.71790

2.22850

B2U

Infos

# 20

438.54200

0.12820

B3U

Infos

# 21

454.32900

0.00000

AG

Infos

# 22

475.60850

0.00000

B3G

Infos

# 23

483.15270

0.00000

AU

Infos

# 24

493.55670

0.00240

B1U

Infos

# 25

516.66660

0.00000

B2G

Infos

# 26

535.19030

0.00000

B1G

Infos

# 27

535.83440

0.01360

B2U

Infos

# 28

538.41390

0.00000

B3G

Infos

# 29

570.47770

12.80210

B3U

Infos

# 30

579.12400

0.00000

B2G

Infos

# 31

580.33100

1.04510

B1U

Infos

# 32

583.59300

0.00000

AG

Infos

# 33

591.04070

0.00000

B1G

Infos

# 34

638.90500

0.00000

AU

Infos

# 35

639.54070

0.00000

B3G

Infos

# 36

658.26200

0.15210

B1U

Infos

# 37

662.23210

28.19870

B3U

Infos

# 38

681.54140

0.00000

AU

Infos

# 39

683.93680

1.87470

B2U

Infos

# 40

697.11050

0.00000

B2G

Infos

# 41

711.19880

2.19450

B1U

Infos

# 42

711.96300

0.00000

B3G

Infos

# 43

762.28250

0.00000

AG

Infos

# 44

771.25150

0.00000

B1G

Infos

# 45

786.20640

4.30280

B2U

Infos

# 46

789.05050

7.06770

B3U

Infos

# 47

789.97350

0.00000

B2G

Infos

# 48

793.78050

1.13500

B1U

Infos

# 49

824.14550

0.00000

B1G

Infos

# 50

836.44120

0.00000

B2G

Infos

# 51

846.77070

0.00000

AU

Infos

# 52

848.01750

2.31490

B3U

Infos

# 53

870.35900

108.46530

B3U

Infos

# 54

871.68900

0.00000

AU

Infos

# 55

875.47560

0.00000

B1G

Infos

# 56

877.14670

0.00000

B3G

Infos

# 57

901.88860

0.00000

B3G

Infos

# 58

918.01100

0.00000

B2G

Infos

# 59

921.34470

3.31900

B1U

Infos

# 60

921.44500

0.00000

AG

Infos

# 61

933.65330

117.08660

B3U

Infos

# 62

966.95620

0.00000

AU

Infos

# 63

968.26820

0.00000

B2G

Infos

# 64

983.00410

0.00000

B1G

Infos

# 65

987.03660

1.51870

B3U

Infos

# 66

988.03220

0.00000

AU

Infos

# 67

990.13970

0.00000

B2G

Infos

# 68

995.26900

4.06160

B2U

Infos

# 69

1004.08450

0.00000

B2G

Infos

# 70

1067.60790

0.00000

AG

Infos

# 71

1084.31980

0.42460

B1U

Infos

# 72

1092.87160

3.22820

B2U

Infos

# 73

1132.66970

0.00000

B3G

Infos

# 74

1159.61610

0.68560

B2U

Infos

# 75

1161.08060

0.00000

AG

Infos

# 76

1169.90320

0.00000

B3G

Infos

# 77

1181.27950

24.05680

B1U

Infos

# 78

1181.37250

0.00000

AG

Infos

# 79

1195.54260

8.56460

B2U

Infos

# 80

1220.52360

0.00000

B3G

Infos

# 81

1235.56610

0.47450

B2U

Infos

# 82

1244.36450

0.00000

AG

Infos

# 83

1245.80120

0.05140

B1U

Infos

# 84

1246.69430

0.00000

B3G

Infos

# 85

1269.07200

19.05460

B2U

Infos

# 86

1289.95550

0.00000

AG

Infos

# 87

1298.90550

9.33450

B1U

Infos

# 88

1330.56350

11.88480

B1U

Infos

# 89

1338.61600

0.00000

AG

Infos

# 90

1340.96080

0.00000

B3G

Infos

# 91

1362.19280

2.90300

B2U

Infos

# 92

1401.82820

0.00000

AG

Infos

# 93

1418.27960

4.39880

B2U

Infos

# 94

1418.97670

0.00000

AG

Infos

# 95

1428.29550

0.00000

B3G

Infos

# 96

1435.14590

7.92020

B2U

Infos

# 97

1437.08680

0.16160

B1U

Infos

# 98

1438.10480

0.00000

B3G

Infos

# 99

1453.56070

4.40380

B2U

Infos

# 100

1458.79690

0.00000

B3G

Infos

# 101

1466.48170

0.69140

B2U

Infos

# 102

1475.23940

3.33280

B1U

Infos

# 103

1481.74540

0.00000

AG

Infos

# 104

1490.78920

1.91840

B1U

Infos

# 105

1504.23220

0.00000

AG

Infos

# 106

1518.89590

0.00000

AG

Infos

# 107

1542.96830

0.00000

B3G

Infos

# 108

1543.21410

1.51140

B2U

Infos

# 109

1558.48850

0.00000

B3G

Infos

# 110

1569.04380

3.31710

B1U

Infos

# 111

1607.28260

0.02500

B1U

Infos

# 112

1624.04320

0.43670

B2U

Infos

# 113

1638.55140

0.00000

B3G

Infos

# 114

1646.17340

0.00000

AG

Infos

# 115

1657.57570

14.34190

B2U

Infos

# 116

1657.82160

0.00000

B3G

Infos

# 117

1659.39600

0.00000

AG

Infos

# 118

1673.92250

8.24470

B1U

Infos

# 119

3180.01240

0.00340

B1U

Infos

# 120

3180.50870

0.00000

B3G

Infos

# 121

3180.73940

0.00000

AG

Infos

# 122

3181.63480

1.59210

B2U

Infos

# 123

3182.45570

9.29570

B1U

Infos

# 124

3182.89620

0.00000

B3G

Infos

# 125

3184.76450

5.74890

B1U

Infos

# 126

3184.85470

0.00000

AG

Infos

# 127

3198.60770

1.22130

B2U

Infos

# 128

3198.88700

0.00000

AG

Infos

# 129

3200.00140

0.00000

B3G

Infos

# 130

3200.64250

82.80920

B1U

Infos

# 131

3201.46520

93.26900

B2U

Infos

# 132

3202.11590

0.00000

AG

Infos