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Circumpyrene++ (C42H16++)
Electronic States :

Energy
(eV)

-1610.14312

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00436
b
0.00300
c
0.00178

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

45.57940

1.29210

B3U

Infos

# 2

56.98170

0.00000

AU

Infos

# 3

75.95610

9.58790

B3U

Infos

# 4

100.36170

0.00000

B1G

Infos

# 5

116.19460

0.00000

B2G

Infos

# 6

171.97550

0.00000

B2G

Infos

# 7

173.62620

0.00000

AU

Infos

# 8

187.15440

0.00000

B1G

Infos

# 9

193.60240

0.04450

B3U

Infos

# 10

250.13380

3.07340

B3U

Infos

# 11

257.42450

1.25910

B2U

Infos

# 12

259.11020

0.00000

B1G

Infos

# 13

273.97370

0.00000

AG

Infos

# 14

284.30590

0.00000

B2G

Infos

# 15

291.69250

0.00000

B3G

Infos

# 16

327.31120

13.66950

B1U

Infos

# 17

327.74330

0.00000

AU

Infos

# 18

330.98210

6.01750

B3U

Infos

# 19

360.60780

0.00000

AU

Infos

# 20

370.41320

4.65690

B3U

Infos

# 21

374.91650

0.03520

B2U

Infos

# 22

376.57010

0.00000

B3G

Infos

# 23

378.10810

0.00000

AG

Infos

# 24

378.59680

0.00000

B1G

Infos

# 25

380.57840

0.00000

B2G

Infos

# 26

430.85240

0.00000

B2G

Infos

# 27

432.64170

0.48980

B1U

Infos

# 28

458.68540

0.00000

AG

Infos

# 29

462.09050

0.00000

B1G

Infos

# 30

478.95830

0.00000

AU

Infos

# 31

480.26110

0.00000

B3G

Infos

# 32

520.57400

4.51150

B1U

Infos

# 33

521.58520

0.00000

AU

Infos

# 34

523.92660

0.10710

B2U

Infos

# 35

525.18900

0.00000

AG

Infos

# 36

548.59860

0.05590

B1U

Infos

# 37

559.26800

1.81770

B3U

Infos

# 38

563.69130

0.00000

B3G

Infos

# 39

578.03540

0.00000

B2G

Infos

# 40

578.91390

0.00000

B3G

Infos

# 41

586.05880

0.00000

B1G

Infos

# 42

599.42770

0.01940

B2U

Infos

# 43

601.65570

5.19050

B3U

Infos

# 44

603.84390

0.00000

B2G

Infos

# 45

628.06570

5.30830

B1U

Infos

# 46

632.95850

0.00000

AG

Infos

# 47

634.52770

0.13970

B2U

Infos

# 48

644.63530

0.00000

B2G

Infos

# 49

666.56210

33.10630

B3U

Infos

# 50

670.08700

0.00000

B1G

Infos

# 51

672.95200

0.00000

AU

Infos

# 52

686.06310

7.05040

B2U

Infos

# 53

690.38980

0.36090

B1U

Infos

# 54

696.74630

0.00000

B3G

Infos

# 55

733.68640

0.00000

AG

Infos

# 56

747.05980

0.00000

AU

Infos

# 57

753.01690

0.18840

B1U

Infos

# 58

774.35240

5.30270

B3U

Infos

# 59

792.15810

0.00000

AG

Infos

# 60

803.12410

0.00000

B2G

Infos

# 61

810.08970

0.00000

B1G

Infos

# 62

813.20800

0.00000

B2G

Infos

# 63

832.16680

0.00000

B3G

Infos

# 64

834.00810

0.00000

AU

Infos

# 65

835.68660

0.00000

B1G

Infos

# 66

838.10160

39.16830

B3U

Infos

# 67

853.12450

0.00000

B1G

Infos

# 68

853.20470

44.25310

B1U

Infos

# 69

858.62620

0.00000

B3G

Infos

# 70

862.64610

0.81770

B2U

Infos

# 71

876.54160

0.00000

B2G

Infos

# 72

882.86540

17.76660

B3U

Infos

# 73

887.43780

20.78040

B3U

Infos

# 74

907.01300

0.00000

AU

Infos

# 75

927.20380

10.40150

B2U

Infos

# 76

934.76130

0.00000

B3G

Infos

# 77

936.81490

0.00000

AG

Infos

# 78

944.22910

0.00000

AU

Infos

# 79

945.43610

0.00000

B2G

Infos

# 80

954.83550

0.00000

B1G

Infos

# 81

962.31860

153.37460

B3U

Infos

# 82

993.94040

11.48140

B1U

Infos

# 83

996.04330

0.00000

AU

Infos

# 84

998.21910

0.00000

B1G

Infos

# 85

1006.08790

0.00000

B2G

Infos

# 86

1008.69750

0.00000

AU

Infos

# 87

1011.46750

1.56410

B3U

Infos

# 88

1012.47210

0.00000

B2G

Infos

# 89

1044.65350

0.00000

B3G

Infos

# 90

1076.68400

0.00000

AG

Infos

# 91

1084.67050

6.27350

B1U

Infos

# 92

1113.57380

1129.96310

B1U

Infos

# 93

1120.13250

12.50470

B2U

Infos

# 94

1122.57030

0.00000

AG

Infos

# 95

1148.20510

191.65410

B1U

Infos

# 96

1163.15800

13.99520

B2U

Infos

# 97

1178.37610

0.00000

B2G

Infos

# 98

1179.32040

0.00000

B3G

Infos

# 99

1188.98370

0.00000

AG

Infos

# 100

1197.69220

49.28210

B2U

Infos

# 101

1205.47440

7.24280

B2U

Infos

# 102

1209.47890

99.18940

B1U

Infos

# 103

1209.56950

0.00000

B3G

Infos

# 104

1219.70640

0.00000

AG

Infos

# 105

1245.70030

5.22040

B2U

Infos

# 106

1246.28120

0.00000

B3G

Infos

# 107

1271.91670

233.93790

B1U

Infos

# 108

1272.35190

0.00000

AG

Infos

# 109

1272.64940

0.00000

B3G

Infos

# 110

1297.68030

321.33650

B2U

Infos

# 111

1315.18110

0.00000

AG

Infos

# 112

1322.01850

0.00000

AG

Infos

# 113

1325.15250

0.00000

B3G

Infos

# 114

1340.76430

28.64400

B1U

Infos

# 115

1348.63990

2.27830

B2U

Infos

# 116

1365.25010

218.04750

B1U

Infos

# 117

1391.32290

14.23230

B2U

Infos

# 118

1402.95540

1874.71130

B1U

Infos

# 119

1403.13990

0.00000

AG

Infos

# 120

1403.99680

502.30600

B2U

Infos

# 121

1409.99880

0.00000

B3G

Infos

# 122

1425.22230

0.00000

AG

Infos

# 123

1426.81670

0.00000

B3G

Infos

# 124

1434.55270

0.00000

AG

Infos

# 125

1436.73000

21.21710

B1U

Infos

# 126

1446.56000

37.82220

B1U

Infos

# 127

1449.04920

2.44940

B2U

Infos

# 128

1449.51050

0.00000

B3G

Infos

# 129

1462.39250

51.67010

B2U

Infos

# 130

1463.03660

0.00000

B3G

Infos

# 131

1471.29790

0.00000

AG

Infos

# 132

1477.07990

0.00000

AG

Infos

# 133

1478.72130

354.53480

B2U

Infos

# 134

1498.83140

0.00000

AG

Infos

# 135

1503.10920

34.67290

B1U

Infos

# 136

1503.15950

0.00000

B3G

Infos

# 137

1523.35720

187.80000

B1U

Infos

# 138

1528.60110

55.92270

B2U

Infos

# 139

1528.88310

0.00000

B3G

Infos

# 140

1534.19840

60.01090

B2U

Infos

# 141

1535.37760

486.43390

B1U

Infos

# 142

1552.54600

0.00000

B3G

Infos

# 143

1568.56470

0.00000

AG

Infos

# 144

1578.23390

0.00000

AG

Infos

# 145

1586.71490

8.38400

B2U

Infos

# 146

1593.53370

505.86150

B1U

Infos

# 147

1604.39640

7.20880

B1U

Infos

# 148

1609.05120

0.00000

B3G

Infos

# 149

1611.55940

294.38420

B2U

Infos

# 150

1634.65560

0.00000

AG

Infos

# 151

1638.33860

0.00000

B3G

Infos

# 152

1651.00780

0.00000

AG

Infos

# 153

3205.28880

0.09860

B1U

Infos

# 154

3205.30940

0.00000

B3G

Infos

# 155

3205.80390

0.00280

B2U

Infos

# 156

3205.95580

0.00000

AG

Infos

# 157

3208.78390

0.00000

B3G

Infos

# 158

3209.05650

0.40530

B2U

Infos

# 159

3209.33360

0.69710

B1U

Infos

# 160

3209.69710

0.00000

B3G

Infos

# 161

3209.95540

0.28390

B1U

Infos

# 162

3209.99190

0.00000

AG

Infos

# 163

3221.39480

0.15850

B2U

Infos

# 164

3221.41430

0.00000

B3G

Infos

# 165

3222.41170

0.00000

AG

Infos

# 166

3222.55290

0.06480

B1U

Infos

# 167

3222.78470

0.00850

B2U

Infos

# 168

3222.93180

0.00000

AG

Infos