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Circumpyrene- (C42H16-)
Electronic States :

Energy
(eV)

-1610.76856

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00437
b
0.00298
c
0.00177

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

45.29290

0.11470

B3U

Infos

# 2

54.64810

0.00000

AU

Infos

# 3

79.84840

2.21690

B3U

Infos

# 4

99.33700

0.00000

B1G

Infos

# 5

118.78450

0.00000

B2G

Infos

# 6

172.63120

0.00000

AU

Infos

# 7

178.00160

0.00000

B2G

Infos

# 8

189.87730

0.00000

B1G

Infos

# 9

196.90500

0.23420

B3U

Infos

# 10

254.73650

2.83110

B3U

Infos

# 11

255.37690

26.95320

B2U

Infos

# 12

261.15430

0.00000

B1G

Infos

# 13

272.41740

0.00000

AG

Infos

# 14

288.72890

0.00000

B3G

Infos

# 15

289.87290

0.00000

B2G

Infos

# 16

323.26830

5.42550

B3U

Infos

# 17

335.41760

8.08990

B1U

Infos

# 18

340.81510

0.00000

AU

Infos

# 19

368.28940

2.01460

B3U

Infos

# 20

374.79090

0.00000

B3G

Infos

# 21

376.85510

0.00000

AG

Infos

# 22

378.69370

0.00000

AU

Infos

# 23

379.95600

0.00000

B1G

Infos

# 24

380.60120

0.00370

B2U

Infos

# 25

383.02480

0.00000

B2G

Infos

# 26

432.32590

0.00000

B2G

Infos

# 27

437.31580

6.49810

B1U

Infos

# 28

458.83180

0.00000

AG

Infos

# 29

482.98930

0.00000

B3G

Infos

# 30

483.70840

0.00000

AU

Infos

# 31

485.19880

0.00000

B1G

Infos

# 32

520.78330

0.91730

B1U

Infos

# 33

526.21040

0.00000

AG

Infos

# 34

526.43470

1.29090

B2U

Infos

# 35

542.77290

0.00000

AU

Infos

# 36

551.58400

0.98210

B1U

Infos

# 37

566.84020

0.00000

B3G

Infos

# 38

580.93730

0.00000

B3G

Infos

# 39

581.91470

3.54640

B3U

Infos

# 40

592.12910

0.00000

B2G

Infos

# 41

599.95850

0.00000

B1G

Infos

# 42

602.28480

9.33700

B3U

Infos

# 43

602.39720

6.97890

B2U

Infos

# 44

624.31280

0.00000

B2G

Infos

# 45

629.58250

12.53590

B1U

Infos

# 46

631.78780

0.00000

AG

Infos

# 47

637.07200

0.83170

B2U

Infos

# 48

645.68270

0.00000

B2G

Infos

# 49

681.70270

0.00000

AU

Infos

# 50

682.81820

40.95800

B3U

Infos

# 51

683.22060

0.00000

B1G

Infos

# 52

694.50360

0.12880

B1U

Infos

# 53

695.38310

7.44900

B2U

Infos

# 54

700.96540

0.00000

B3G

Infos

# 55

734.12580

0.00000

AG

Infos

# 56

751.79330

0.07340

B1U

Infos

# 57

754.07760

0.00000

AU

Infos

# 58

771.11870

0.00000

B1G

Infos

# 59

777.21090

20.33420

B3U

Infos

# 60

786.56210

0.00000

AG

Infos

# 61

802.10470

0.00000

AU

Infos

# 62

803.96180

0.00000

B2G

Infos

# 63

810.40570

1.15890

B3U

Infos

# 64

820.05170

0.00000

B1G

Infos

# 65

833.92750

0.00000

B3G

Infos

# 66

836.55720

16.04320

B3U

Infos

# 67

838.10540

0.00000

B2G

Infos

# 68

846.08540

0.00000

B1G

Infos

# 69

856.92110

0.22440

B1U

Infos

# 70

858.60960

0.00000

B3G

Infos

# 71

860.63060

0.15580

B2U

Infos

# 72

867.09720

0.00000

AU

Infos

# 73

883.29170

0.00000

B2G

Infos

# 74

890.56990

254.11990

B3U

Infos

# 75

907.25650

0.00000

B2G

Infos

# 76

913.50940

0.00000

B1G

Infos

# 77

927.43890

0.02850

B2U

Infos

# 78

933.77740

0.00000

B3G

Infos

# 79

935.98410

0.00000

AG

Infos

# 80

942.71930

0.00000

AU

Infos

# 81

943.87020

0.00000

B1G

Infos

# 82

956.55470

0.00000

B2G

Infos

# 83

957.09890

0.00000

AU

Infos

# 84

960.24590

0.17200

B3U

Infos

# 85

960.91690

0.00000

B2G

Infos

# 86

986.33850

0.49690

B1U

Infos

# 87

1029.21590

0.00000

AU

Infos

# 88

1037.62960

0.00000

B3G

Infos

# 89

1053.76110

5.00240

B3U

Infos

# 90

1065.40130

0.00000

AG

Infos

# 91

1083.45950

0.91420

B1U

Infos

# 92

1106.33950

0.00000

AG

Infos

# 93

1114.78890

7.14560

B2U

Infos

# 94

1121.34850

11.95120

B1U

Infos

# 95

1153.55980

21.42480

B2U

Infos

# 96

1156.22440

0.00000

B3G

Infos

# 97

1170.05530

0.00000

AG

Infos

# 98

1170.86360

0.41070

B1U

Infos

# 99

1175.83520

27.86300

B2U

Infos

# 100

1192.08310

0.00000

B3G

Infos

# 101

1195.15020

135.26260

B2U

Infos

# 102

1202.06490

0.00000

AG

Infos

# 103

1218.73870

2.37620

B1U

Infos

# 104

1238.92500

0.00000

B3G

Infos

# 105

1246.87600

71.06900

B2U

Infos

# 106

1254.76960

0.00000

B3G

Infos

# 107

1260.10660

0.00000

AG

Infos

# 108

1275.26300

14.20250

B1U

Infos

# 109

1291.42840

244.50170

B2U

Infos

# 110

1304.01270

0.00000

AG

Infos

# 111

1310.84900

0.00000

AG

Infos

# 112

1323.33450

0.00000

B3G

Infos

# 113

1331.11150

13.87270

B1U

Infos

# 114

1331.75800

92.71130

B2U

Infos

# 115

1355.16060

0.00000

B2G

Infos

# 116

1366.60890

249.57190

B2U

Infos

# 117

1373.46740

0.00000

AG

Infos

# 118

1384.51320

0.00000

B3G

Infos

# 119

1397.36520

34.60360

B2U

Infos

# 120

1397.76300

243.37620

B1U

Infos

# 121

1404.32890

0.00000

AG

Infos

# 122

1407.45120

0.00000

B3G

Infos

# 123

1425.24560

0.00000

AG

Infos

# 124

1428.21800

7.66930

B1U

Infos

# 125

1430.93920

4.14770

B2U

Infos

# 126

1435.47890

0.00000

B3G

Infos

# 127

1441.92780

29.90360

B1U

Infos

# 128

1448.73210

0.00000

AG

Infos

# 129

1449.03850

7.21340

B1U

Infos

# 130

1451.04480

35.70110

B2U

Infos

# 131

1455.76480

0.00000

B3G

Infos

# 132

1456.96810

0.00000

AG

Infos

# 133

1470.12010

0.00000

AG

Infos

# 134

1481.07800

0.00000

B3G

Infos

# 135

1493.31900

70.70390

B2U

Infos

# 136

1508.13530

52.25360

B1U

Infos

# 137

1511.71550

13.60260

B1U

Infos

# 138

1512.63590

8.18220

B2U

Infos

# 139

1530.27390

1.06110

B2U

Infos

# 140

1533.21920

0.00000

B3G

Infos

# 141

1554.14940

0.00000

B3G

Infos

# 142

1566.42220

0.00000

AG

Infos

# 143

1581.07400

0.00000

B3G

Infos

# 144

1597.55720

0.00000

AG

Infos

# 145

1605.46400

35.98200

B1U

Infos

# 146

1613.90880

1.16060

B2U

Infos

# 147

1621.80260

73.35360

B1U

Infos

# 148

1631.59910

0.00000

B3G

Infos

# 149

1639.97750

165.41410

B1U

Infos

# 150

1641.56050

0.00000

AG

Infos

# 151

1644.82750

212.96480

B2U

Infos

# 152

1655.33100

0.00000

AG

Infos

# 153

3157.63000

0.00000

B3G

Infos

# 154

3157.66530

0.85290

B2U

Infos

# 155

3160.38450

13.51600

B1U

Infos

# 156

3160.53930

0.00000

B3G

Infos

# 157

3160.74770

0.00000

AG

Infos

# 158

3160.74800

55.23500

B1U

Infos

# 159

3168.33540

14.89340

B2U

Infos

# 160

3168.53240

0.00000

AG

Infos

# 161

3169.09270

0.00000

B3G

Infos

# 162

3169.30460

11.05380

B1U

Infos

# 163

3181.52670

0.69000

B2U

Infos

# 164

3181.97430

0.00000

B3G

Infos

# 165

3182.36530

0.00000

AG

Infos

# 166

3183.29050

211.31670

B2U

Infos

# 167

3183.80570

236.91590

B1U

Infos

# 168

3184.69900

0.00000

AG

Infos