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Circumpyrene (C42H16)
Electronic States :

Energy
(eV)

-1610.71748

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00437
b
0.00299
c
0.00178

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

45.64380

0.26550

B3U

Infos

# 2

56.99100

0.00000

AU

Infos

# 3

77.67520

4.16240

B3U

Infos

# 4

101.52570

0.00000

B1G

Infos

# 5

119.07750

0.00000

B2G

Infos

# 6

177.15440

0.00000

B2G

Infos

# 7

178.12630

0.00000

AU

Infos

# 8

189.86720

0.00000

B1G

Infos

# 9

197.55970

0.08440

B3U

Infos

# 10

258.33590

1.61880

B3U

Infos

# 11

259.53740

3.76920

B2U

Infos

# 12

262.47930

0.00000

B1G

Infos

# 13

273.55910

0.00000

AG

Infos

# 14

291.57170

0.00000

B3G

Infos

# 15

294.00710

0.00000

B2G

Infos

# 16

333.55960

8.09870

B3U

Infos

# 17

334.15090

7.27690

B1U

Infos

# 18

337.06610

0.00000

AU

Infos

# 19

374.43140

0.00000

AU

Infos

# 20

376.90370

1.50760

B3U

Infos

# 21

377.81080

0.00000

B3G

Infos

# 22

377.85640

0.00000

AG

Infos

# 23

380.94960

1.45910

B2U

Infos

# 24

382.99010

0.00000

B1G

Infos

# 25

388.04520

0.00000

B2G

Infos

# 26

441.73150

0.00000

B2G

Infos

# 27

441.90190

0.05890

B1U

Infos

# 28

459.08780

0.00000

AG

Infos

# 29

484.44520

0.00000

B3G

Infos

# 30

484.64970

0.00000

B1G

Infos

# 31

496.66600

0.00000

AU

Infos

# 32

523.12450

1.40580

B1U

Infos

# 33

527.90070

0.08740

B2U

Infos

# 34

528.85580

0.00000

AG

Infos

# 35

544.39500

0.00000

AU

Infos

# 36

551.13030

0.02870

B1U

Infos

# 37

566.24340

0.00000

B3G

Infos

# 38

581.93020

0.00000

B3G

Infos

# 39

584.74320

0.78220

B3U

Infos

# 40

594.85400

0.00000

B2G

Infos

# 41

599.69330

0.00000

B1G

Infos

# 42

603.18650

0.69240

B2U

Infos

# 43

606.94330

8.86720

B3U

Infos

# 44

628.20130

0.00000

B2G

Infos

# 45

632.11730

0.00000

AG

Infos

# 46

634.82640

2.53880

B1U

Infos

# 47

637.90930

1.07000

B2U

Infos

# 48

657.17530

0.00000

B2G

Infos

# 49

680.02250

0.00000

B1G

Infos

# 50

684.97640

37.53740

B3U

Infos

# 51

685.87160

0.00000

AU

Infos

# 52

693.78730

0.09030

B1U

Infos

# 53

697.46930

1.24870

B2U

Infos

# 54

702.71680

0.00000

B3G

Infos

# 55

736.26180

0.00000

AG

Infos

# 56

754.26290

3.14470

B1U

Infos

# 57

761.02090

0.00000

AU

Infos

# 58

792.80620

21.83750

B3U

Infos

# 59

793.65830

0.00000

AG

Infos

# 60

794.81680

0.00000

B1G

Infos

# 61

821.18580

0.00000

AU

Infos

# 62

830.56770

12.60260

B3U

Infos

# 63

834.54630

0.00000

B2G

Infos

# 64

837.62180

0.00000

B1G

Infos

# 65

838.67390

0.00000

B3G

Infos

# 66

857.20510

0.00000

B2G

Infos

# 67

858.02050

0.00000

B1G

Infos

# 68

860.10790

0.89300

B1U

Infos

# 69

862.57190

0.00000

B3G

Infos

# 70

863.15800

26.56840

B3U

Infos

# 71

864.75370

9.25580

B2U

Infos

# 72

886.54170

0.00000

B2G

Infos

# 73

909.15350

0.00000

AU

Infos

# 74

922.87960

0.00000

B2G

Infos

# 75

928.48410

200.14500

B3U

Infos

# 76

930.17030

0.22550

B2U

Infos

# 77

935.81500

0.00000

B1G

Infos

# 78

937.65540

0.00000

B3G

Infos

# 79

937.71060

0.00000

AG

Infos

# 80

973.30780

0.00000

AU

Infos

# 81

975.38200

0.00000

B1G

Infos

# 82

985.53570

0.00000

B2G

Infos

# 83

987.16620

1.01790

B3U

Infos

# 84

989.18770

0.00000

AU

Infos

# 85

990.57110

0.00000

B2G

Infos

# 86

993.82340

1.10190

B1U

Infos

# 87

1008.56960

0.00000

AU

Infos

# 88

1020.77970

7.12130

B3U

Infos

# 89

1044.73900

0.00000

B3G

Infos

# 90

1074.46180

0.00000

AG

Infos

# 91

1081.69920

4.23630

B1U

Infos

# 92

1113.87470

0.00000

AG

Infos

# 93

1121.82320

0.68950

B2U

Infos

# 94

1129.11930

0.98690

B1U

Infos

# 95

1157.48290

0.68150

B2U

Infos

# 96

1175.03840

0.00000

B3G

Infos

# 97

1180.23790

0.00000

AG

Infos

# 98

1181.80170

12.45830

B1U

Infos

# 99

1182.55450

1.02100

B2U

Infos

# 100

1202.45360

0.00000

B3G

Infos

# 101

1203.74270

28.87630

B2U

Infos

# 102

1205.82760

0.00000

AG

Infos

# 103

1225.44800

5.09540

B1U

Infos

# 104

1243.32050

0.00000

B3G

Infos

# 105

1247.57030

8.96720

B2U

Infos

# 106

1263.83220

0.00000

B3G

Infos

# 107

1265.12760

0.00000

AG

Infos

# 108

1279.57680

18.93080

B1U

Infos

# 109

1305.40680

0.20370

B2U

Infos

# 110

1314.08300

0.00000

AG

Infos

# 111

1324.39050

0.00000

AG

Infos

# 112

1327.40210

0.00000

B2G

Infos

# 113

1333.17340

0.00000

B3G

Infos

# 114

1336.09130

17.59420

B1U

Infos

# 115

1336.83810

2.57550

B2U

Infos

# 116

1370.03250

5.04160

B2U

Infos

# 117

1386.30550

0.00000

AG

Infos

# 118

1406.82250

0.00000

B3G

Infos

# 119

1416.02830

0.00000

B3G

Infos

# 120

1416.54540

0.00000

AG

Infos

# 121

1421.73710

6.61750

B1U

Infos

# 122

1422.51370

1.22710

B2U

Infos

# 123

1434.24300

0.35040

B1U

Infos

# 124

1442.44390

0.00000

AG

Infos

# 125

1448.25950

7.78600

B1U

Infos

# 126

1448.72080

2.25110

B2U

Infos

# 127

1448.75020

0.00000

AG

Infos

# 128

1454.94440

0.00000

B3G

Infos

# 129

1455.27460

0.49230

B1U

Infos

# 130

1457.63150

0.00000

B3G

Infos

# 131

1471.08190

0.00000

AG

Infos

# 132

1472.43430

3.12480

B2U

Infos

# 133

1505.33420

0.24570

B2U

Infos

# 134

1508.17380

1.11630

B1U

Infos

# 135

1508.59440

0.00000

AG

Infos

# 136

1509.29040

0.00000

B3G

Infos

# 137

1527.31690

5.21280

B1U

Infos

# 138

1532.64690

0.02780

B2U

Infos

# 139

1539.32170

0.00000

B3G

Infos

# 140

1552.91430

0.00000

B3G

Infos

# 141

1552.97640

3.07810

B2U

Infos

# 142

1593.38920

0.00000

AG

Infos

# 143

1612.73150

0.00000

AG

Infos

# 144

1622.29620

0.12090

B1U

Infos

# 145

1627.44530

4.47780

B2U

Infos

# 146

1637.11470

0.00000

B3G

Infos

# 147

1640.65350

0.00630

B1U

Infos

# 148

1648.64550

0.00000

AG

Infos

# 149

1650.12340

0.00000

B3G

Infos

# 150

1662.84960

23.69680

B1U

Infos

# 151

1671.15920

0.00000

AG

Infos

# 152

1671.43050

6.85560

B2U

Infos

# 153

3180.38010

0.00000

B3G

Infos

# 154

3180.66210

0.86780

B1U

Infos

# 155

3180.84820

0.18240

B2U

Infos

# 156

3181.36760

0.00000

B3G

Infos

# 157

3182.30230

0.00000

AG

Infos

# 158

3182.63770

6.28250

B1U

Infos

# 159

3184.50090

24.21210

B2U

Infos

# 160

3184.81900

0.00000

AG

Infos

# 161

3185.28820

0.00000

B3G

Infos

# 162

3185.41200

0.26960

B1U

Infos

# 163

3199.48380

4.98950

B2U

Infos

# 164

3199.60630

0.00000

B3G

Infos

# 165

3200.64900

0.00000

AG

Infos

# 166

3201.00760

91.69000

B2U

Infos

# 167

3201.53750

113.36110

B1U

Infos

# 168

3202.00060

0.00000

AG

Infos