Loading...
Circumanthracene (C40H16)
Electronic States :

Energy
(eV)

-1534.45571

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00616
b
0.00256
c
0.00181

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

43.96910

0.71870

B3U

Infos

# 2

47.93280

0.00000

AU

Infos

# 3

102.97070

0.00000

B1G

Infos

# 4

106.44280

4.52780

B3U

Infos

# 5

114.42330

0.00000

B2G

Infos

# 6

155.23710

0.00000

B1G

Infos

# 7

168.79620

0.30060

B3U

Infos

# 8

207.28840

0.00000

AU

Infos

# 9

210.03290

4.82870

B1U

Infos

# 10

254.70410

0.00000

B1G

Infos

# 11

256.67950

5.27780

B3U

Infos

# 12

271.66390

0.00000

B2G

Infos

# 13

276.21920

0.00000

AG

Infos

# 14

279.53140

0.00000

B3G

Infos

# 15

296.03010

0.00000

AU

Infos

# 16

305.17730

0.00000

B2G

Infos

# 17

352.19200

0.11810

B3U

Infos

# 18

375.97240

0.00000

AU

Infos

# 19

382.40470

0.00000

B2G

Infos

# 20

387.76530

0.00000

B1G

Infos

# 21

393.56820

1.17620

B2U

Infos

# 22

397.84250

0.00000

AG

Infos

# 23

404.15660

9.29760

B2U

Infos

# 24

414.33620

0.00000

B3G

Infos

# 25

426.83250

0.00000

B1G

Infos

# 26

432.39020

0.03330

B1U

Infos

# 27

435.68090

0.00000

AG

Infos

# 28

490.92320

0.96310

B2U

Infos

# 29

495.10980

0.00000

B2G

Infos

# 30

500.50430

0.00000

AG

Infos

# 31

504.35650

0.00000

B3G

Infos

# 32

504.38360

0.00000

AU

Infos

# 33

521.85550

0.22460

B3U

Infos

# 34

536.16780

2.27220

B1U

Infos

# 35

556.33010

0.00000

B1G

Infos

# 36

566.30980

0.00000

AG

Infos

# 37

572.72340

0.00490

B1U

Infos

# 38

577.60200

15.71860

B3U

Infos

# 39

586.92710

0.80320

B2U

Infos

# 40

591.93960

0.00000

AU

Infos

# 41

603.82590

26.59540

B3U

Infos

# 42

616.31590

0.00000

B3G

Infos

# 43

624.78790

0.00000

B2G

Infos

# 44

634.55910

0.00000

B3G

Infos

# 45

647.87820

0.00000

B1G

Infos

# 46

656.07460

0.24620

B1U

Infos

# 47

682.72770

0.00000

AU

Infos

# 48

686.10070

0.00000

B2G

Infos

# 49

691.13320

0.00000

B3G

Infos

# 50

708.97060

0.14240

B2U

Infos

# 51

712.07860

0.00000

B2G

Infos

# 52

719.76050

1.43030

B1U

Infos

# 53

757.86280

2.99870

B2U

Infos

# 54

764.80710

0.29620

B3U

Infos

# 55

772.60610

0.00000

AG

Infos

# 56

784.49100

0.00000

B3G

Infos

# 57

786.08710

0.00000

B1G

Infos

# 58

789.28280

0.00090

B1U

Infos

# 59

792.25650

0.00000

AU

Infos

# 60

813.32160

8.94110

B3U

Infos

# 61

820.02770

0.00000

B1G

Infos

# 62

822.14050

0.00000

AG

Infos

# 63

826.09080

0.00000

B3G

Infos

# 64

832.26540

0.00000

AU

Infos

# 65

835.52390

0.00000

B2G

Infos

# 66

862.83040

0.00000

B2G

Infos

# 67

864.60020

0.00000

B1G

Infos

# 68

866.69850

18.55080

B3U

Infos

# 69

878.39600

141.27260

B3U

Infos

# 70

887.11120

0.00000

AU

Infos

# 71

899.28890

0.00000

B1G

Infos

# 72

909.52710

0.00000

B3G

Infos

# 73

924.65200

0.92840

B1U

Infos

# 74

938.27200

0.00000

B2G

Infos

# 75

953.78620

105.21340

B3U

Infos

# 76

960.62650

0.00000

AU

Infos

# 77

962.64310

5.50050

B2U

Infos

# 78

966.38750

0.00000

B2G

Infos

# 79

966.80830

0.00000

AU

Infos

# 80

973.52460

3.09830

B1U

Infos

# 81

985.54920

0.00000

B1G

Infos

# 82

987.20220

3.00860

B3U

Infos

# 83

989.13100

0.00000

AU

Infos

# 84

989.90410

0.00000

B2G

Infos

# 85

1001.88940

0.00000

AG

Infos

# 86

1049.61950

0.24700

B2U

Infos

# 87

1083.10720

0.00000

AG

Infos

# 88

1124.01480

0.00000

B3G

Infos

# 89

1128.88920

0.00000

AG

Infos

# 90

1132.77120

9.68730

B1U

Infos

# 91

1156.80970

5.65710

B2U

Infos

# 92

1164.13140

0.00000

B3G

Infos

# 93

1168.85870

13.33490

B2U

Infos

# 94

1169.79260

0.00000

AG

Infos

# 95

1174.22860

22.15860

B1U

Infos

# 96

1175.49100

0.00000

B2G

Infos

# 97

1197.99500

0.00000

B3G

Infos

# 98

1199.39220

0.00000

B2U

Infos

# 99

1229.97010

0.00000

AG

Infos

# 100

1237.42300

0.79580

B2U

Infos

# 101

1238.78350

0.00000

AG

Infos

# 102

1245.08050

0.00000

B3G

Infos

# 103

1246.82170

0.20710

B1U

Infos

# 104

1250.94000

2.05420

B1U

Infos

# 105

1284.46590

0.00000

AG

Infos

# 106

1299.57930

0.00000

B3G

Infos

# 107

1300.19470

13.91550

B2U

Infos

# 108

1315.40930

16.76580

B1U

Infos

# 109

1341.84370

9.50440

B2U

Infos

# 110

1346.79260

0.00000

B3G

Infos

# 111

1358.05620

7.99480

B1U

Infos

# 112

1368.51060

0.10940

B2U

Infos

# 113

1377.76090

0.00000

AG

Infos

# 114

1406.78340

0.00000

AG

Infos

# 115

1408.52980

0.00000

AG

Infos

# 116

1420.00700

0.44310

B2U

Infos

# 117

1431.03380

0.00000

B3G

Infos

# 118

1434.51710

4.29970

B2U

Infos

# 119

1436.61900

0.00000

B3G

Infos

# 120

1437.52360

0.99270

B1U

Infos

# 121

1439.96730

0.57230

B1U

Infos

# 122

1449.21440

0.00000

AG

Infos

# 123

1451.38670

9.62880

B2U

Infos

# 124

1459.63120

0.00000

AG

Infos

# 125

1469.09870

0.00000

B3G

Infos

# 126

1471.53820

0.12220

B1U

Infos

# 127

1485.39930

6.05360

B2U

Infos

# 128

1491.50510

0.00000

AG

Infos

# 129

1493.58750

0.00000

B3G

Infos

# 130

1503.59160

3.39500

B2U

Infos

# 131

1531.71620

0.00000

AG

Infos

# 132

1532.18840

0.73870

B1U

Infos

# 133

1541.47740

8.80500

B2U

Infos

# 134

1550.42420

12.07300

B1U

Infos

# 135

1566.29560

0.00000

B3G

Infos

# 136

1578.93060

0.00000

B3G

Infos

# 137

1601.43400

0.26950

B1U

Infos

# 138

1606.51640

0.00000

AG

Infos

# 139

1625.18940

0.29110

B1U

Infos

# 140

1639.18230

0.00000

AG

Infos

# 141

1645.64750

0.00000

B3G

Infos

# 142

1647.79390

3.08230

B2U

Infos

# 143

1649.80140

17.27940

B2U

Infos

# 144

1660.44670

0.00000

AG

Infos

# 145

1666.45410

0.00000

B3G

Infos

# 146

1674.26460

13.74560

B1U

Infos

# 147

3180.34890

0.00000

B3G

Infos

# 148

3180.55950

0.34860

B1U

Infos

# 149

3181.03210

2.07360

B2U

Infos

# 150

3181.43180

0.00000

AG

Infos

# 151

3182.70250

0.00000

B3G

Infos

# 152

3183.07300

11.21380

B1U

Infos

# 153

3183.63870

0.18190

B2U

Infos

# 154

3183.77180

0.00000

B3G

Infos

# 155

3186.91050

16.06480

B1U

Infos

# 156

3187.04300

0.00000

AG

Infos

# 157

3198.89160

1.85510

B2U

Infos

# 158

3198.96370

0.00000

AG

Infos

# 159

3200.51250

0.00000

B3G

Infos

# 160

3200.70840

86.84770

B1U

Infos

# 161

3201.80180

114.21630

B2U

Infos

# 162

3202.13270

0.00000

AG

Infos