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Circumpyrene++ (C42H16++)
Electronic States :

Energy
(eV)

-1610.16323

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00440
b
0.00298
c
0.00178

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

47.36050

1.16730

B3U

Infos

# 2

56.83850

0.00000

AU

Infos

# 3

74.28650

9.88620

B3U

Infos

# 4

100.73920

0.00000

B1G

Infos

# 5

118.76420

0.00000

B2G

Infos

# 6

173.14340

0.00000

B2G

Infos

# 7

173.34520

0.00000

AU

Infos

# 8

182.63520

0.00000

B1G

Infos

# 9

197.72600

0.39170

B3U

Infos

# 10

252.29070

2.63710

B3U

Infos

# 11

257.04180

1.70770

B2U

Infos

# 12

261.92440

0.00000

B1G

Infos

# 13

274.77440

0.00000

AG

Infos

# 14

284.93510

0.00000

B2G

Infos

# 15

286.51320

0.00000

B3G

Infos

# 16

319.31880

0.00000

AU

Infos

# 17

335.00650

7.92380

B3U

Infos

# 18

335.18120

8.22890

B1U

Infos

# 19

362.29670

0.00000

AU

Infos

# 20

366.36440

0.00000

B1G

Infos

# 21

374.75470

0.00000

B3G

Infos

# 22

376.11450

0.46060

B2U

Infos

# 23

379.45660

0.00000

AG

Infos

# 24

380.36180

4.00410

B3U

Infos

# 25

389.98620

0.00000

B2G

Infos

# 26

442.01110

0.00000

B2G

Infos

# 27

442.86960

5.20210

B1U

Infos

# 28

460.03560

0.00000

AG

Infos

# 29

464.15110

0.00000

B1G

Infos

# 30

477.06520

0.00000

AU

Infos

# 31

479.06700

0.00000

B3G

Infos

# 32

522.27040

8.74660

B1U

Infos

# 33

522.86580

1.01340

B2U

Infos

# 34

524.61030

0.00000

AG

Infos

# 35

525.99920

0.00000

AU

Infos

# 36

547.82550

15.82730

B1U

Infos

# 37

563.07600

0.00000

B3G

Infos

# 38

565.66530

0.47270

B3U

Infos

# 39

579.35000

0.00000

B3G

Infos

# 40

581.58710

0.00000

B2G

Infos

# 41

585.94570

0.00000

B1G

Infos

# 42

597.08330

0.00000

B2G

Infos

# 43

602.34270

0.02180

B2U

Infos

# 44

604.83960

8.58650

B3U

Infos

# 45

633.99710

20.05630

B1U

Infos

# 46

634.30500

0.00000

AG

Infos

# 47

638.99940

2.64280

B2U

Infos

# 48

657.81320

0.00000

B2G

Infos

# 49

666.53600

0.00000

B1G

Infos

# 50

668.10700

30.29720

B3U

Infos

# 51

671.48920

0.00000

AU

Infos

# 52

694.57930

0.15750

B1U

Infos

# 53

697.33140

0.00000

B3G

Infos

# 54

699.61200

2.17280

B2U

Infos

# 55

732.80800

0.00000

AG

Infos

# 56

739.78430

0.00000

AU

Infos

# 57

752.30380

0.04400

B1U

Infos

# 58

781.24610

3.70670

B3U

Infos

# 59

785.50810

0.00000

AG

Infos

# 60

805.99840

0.00000

B1G

Infos

# 61

806.53560

0.00000

B2G

Infos

# 62

819.93030

0.00000

B2G

Infos

# 63

831.62200

0.00000

AU

Infos

# 64

836.51810

0.00000

B3G

Infos

# 65

839.60860

0.00000

B1G

Infos

# 66

847.50270

50.93570

B3U

Infos

# 67

855.85650

37.46460

B1U

Infos

# 68

856.15020

0.00000

B1G

Infos

# 69

857.49200

0.00000

B3G

Infos

# 70

861.38590

1.24490

B2U

Infos

# 71

884.82580

0.00000

B2G

Infos

# 72

886.99590

42.47210

B3U

Infos

# 73

891.95920

3.90170

B3U

Infos

# 74

926.69550

0.00000

AU

Infos

# 75

933.21590

0.32570

B2U

Infos

# 76

939.26400

0.00000

B3G

Infos

# 77

946.49960

0.00000

AG

Infos

# 78

957.79120

0.00000

B2G

Infos

# 79

960.38840

0.00000

AU

Infos

# 80

967.43950

0.00000

B1G

Infos

# 81

974.54670

134.25250

B3U

Infos

# 82

989.83280

12.13200

B1U

Infos

# 83

1002.30990

0.00000

AU

Infos

# 84

1007.31520

0.00000

B2G

Infos

# 85

1007.66060

0.00000

B1G

Infos

# 86

1012.80200

0.00000

AU

Infos

# 87

1017.30920

2.46390

B3U

Infos

# 88

1018.11910

0.00000

B2G

Infos

# 89

1043.54840

0.00000

B3G

Infos

# 90

1071.60100

0.00000

AG

Infos

# 91

1097.53340

16.26210

B1U

Infos

# 92

1121.42680

88.54590

B2U

Infos

# 93

1123.94690

0.00000

AG

Infos

# 94

1133.70280

22.18020

B1U

Infos

# 95

1168.54560

0.56240

B2U

Infos

# 96

1175.72110

0.00000

B3G

Infos

# 97

1187.75150

0.00000

AG

Infos

# 98

1191.21300

153.82530

B1U

Infos

# 99

1203.32030

5.32130

B2U

Infos

# 100

1209.40000

0.00000

B3G

Infos

# 101

1214.00990

2.28510

B2U

Infos

# 102

1218.18900

0.00000

AG

Infos

# 103

1228.89700

0.00000

B2G

Infos

# 104

1229.17870

156.36950

B1U

Infos

# 105

1247.58200

0.00000

B3G

Infos

# 106

1256.75030

10.53510

B2U

Infos

# 107

1265.49300

0.00000

B3G

Infos

# 108

1282.01430

0.00000

AG

Infos

# 109

1288.89410

291.44600

B2U

Infos

# 110

1291.73260

24.12400

B1U

Infos

# 111

1297.35950

0.00000

AG

Infos

# 112

1320.93230

0.00000

AG

Infos

# 113

1323.22270

0.00000

B3G

Infos

# 114

1340.03910

0.38360

B1U

Infos

# 115

1356.85100

15.90540

B2U

Infos

# 116

1396.81640

431.69620

B2U

Infos

# 117

1398.06100

0.00000

AG

Infos

# 118

1407.79940

0.00000

B3G

Infos

# 119

1416.35610

0.00000

B3G

Infos

# 120

1418.86050

381.51940

B1U

Infos

# 121

1424.30140

0.01370

B2U

Infos

# 122

1429.35360

0.00000

AG

Infos

# 123

1433.98290

0.00000

AG

Infos

# 124

1445.32370

1.00970

B2U

Infos

# 125

1446.46630

12.04600

B1U

Infos

# 126

1449.78570

13.39220

B1U

Infos

# 127

1454.08720

0.00000

AG

Infos

# 128

1459.70300

0.00000

B3G

Infos

# 129

1466.81920

0.00000

AG

Infos

# 130

1467.89330

39.13330

B1U

Infos

# 131

1472.58040

0.00000

B3G

Infos

# 132

1475.08590

0.93250

B2U

Infos

# 133

1497.29480

0.00000

B3G

Infos

# 134

1504.78510

0.00000

AG

Infos

# 135

1505.10050

452.00350

B2U

Infos

# 136

1512.43410

85.23240

B1U

Infos

# 137

1516.75880

87.70020

B2U

Infos

# 138

1528.09690

7.33470

B1U

Infos

# 139

1534.24830

0.00000

B3G

Infos

# 140

1560.57750

2.52880

B2U

Infos

# 141

1567.41510

0.00000

AG

Infos

# 142

1572.09730

0.00000

B3G

Infos

# 143

1594.99650

0.00000

AG

Infos

# 144

1604.17090

263.94670

B1U

Infos

# 145

1604.55200

0.00000

B3G

Infos

# 146

1606.08440

0.44650

B2U

Infos

# 147

1622.19430

0.00000

B3G

Infos

# 148

1630.46600

3.45540

B1U

Infos

# 149

1641.78180

797.64380

B2U

Infos

# 150

1644.78530

177.83070

B1U

Infos

# 151

1648.01790

0.00000

AG

Infos

# 152

1651.35320

0.00000

AG

Infos

# 153

3202.39720

0.00000

B3G

Infos

# 154

3202.52430

0.17660

B1U

Infos

# 155

3202.77000

1.04090

B2U

Infos

# 156

3202.81780

0.00000

AG

Infos

# 157

3208.21900

0.00000

B3G

Infos

# 158

3208.39500

0.67480

B2U

Infos

# 159

3208.66810

0.82180

B1U

Infos

# 160

3208.88240

0.00000

AG

Infos

# 161

3209.23520

0.00000

B3G

Infos

# 162

3209.30530

0.04340

B1U

Infos

# 163

3221.83670

0.00760

B2U

Infos

# 164

3221.88670

0.00000

AG

Infos

# 165

3222.46740

0.00000

B3G

Infos

# 166

3222.54960

0.02120

B2U

Infos

# 167

3224.30870

0.02550

B1U

Infos

# 168

3224.35910

0.00000

AG

Infos