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Circumpyrene+ (C42H16+)
Electronic States :

Energy
(eV)

-1610.49724

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00439
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

46.49270

0.57130

B3U

Infos

# 2

56.83350

0.00000

AU

Infos

# 3

75.87550

6.67320

B3U

Infos

# 4

101.27910

0.00000

B1G

Infos

# 5

118.95280

0.00000

B2G

Infos

# 6

175.13030

0.00000

B2G

Infos

# 7

175.74940

0.00000

AU

Infos

# 8

186.30810

0.00000

B1G

Infos

# 9

198.49360

0.03210

B3U

Infos

# 10

255.64790

2.10970

B3U

Infos

# 11

258.34340

2.21460

B2U

Infos

# 12

262.79970

0.00000

B1G

Infos

# 13

274.22390

0.00000

AG

Infos

# 14

288.02910

0.00000

B3G

Infos

# 15

290.08950

0.00000

B2G

Infos

# 16

328.53290

0.00000

AU

Infos

# 17

334.52040

10.13870

B1U

Infos

# 18

334.93950

7.76970

B3U

Infos

# 19

369.52820

0.00000

AU

Infos

# 20

375.66510

0.00000

B3G

Infos

# 21

375.77160

0.00000

B1G

Infos

# 22

378.31070

2.77770

B3U

Infos

# 23

378.61520

0.01370

B2U

Infos

# 24

378.99960

0.00000

AG

Infos

# 25

389.44950

0.00000

B2G

Infos

# 26

441.28430

0.00000

B2G

Infos

# 27

442.53000

0.87520

B1U

Infos

# 28

459.75090

0.00000

AG

Infos

# 29

474.83260

0.00000

B1G

Infos

# 30

482.11150

0.00000

B3G

Infos

# 31

486.87400

0.00000

AU

Infos

# 32

522.90310

3.75110

B1U

Infos

# 33

525.56980

0.17000

B2U

Infos

# 34

527.03620

0.00000

AG

Infos

# 35

535.21600

0.00000

AU

Infos

# 36

549.97960

3.05750

B1U

Infos

# 37

565.19470

0.00000

B3G

Infos

# 38

578.00780

0.00120

B3U

Infos

# 39

580.60720

0.00000

B3G

Infos

# 40

589.29250

0.00000

B2G

Infos

# 41

592.38100

0.00000

B1G

Infos

# 42

603.32550

0.28580

B2U

Infos

# 43

606.06920

9.12910

B3U

Infos

# 44

614.64580

0.00000

B2G

Infos

# 45

633.60700

0.00000

AG

Infos

# 46

634.64000

1.40170

B1U

Infos

# 47

638.56440

0.45650

B2U

Infos

# 48

657.38330

0.00000

B2G

Infos

# 49

673.97100

0.00000

B1G

Infos

# 50

676.62610

33.20200

B3U

Infos

# 51

678.54510

0.00000

AU

Infos

# 52

694.42830

0.01660

B1U

Infos

# 53

699.19160

0.03110

B2U

Infos

# 54

700.24430

0.00000

B3G

Infos

# 55

734.79240

0.00000

AG

Infos

# 56

751.37620

0.00000

AU

Infos

# 57

753.54100

1.31870

B1U

Infos

# 58

789.62170

0.00000

AG

Infos

# 59

790.51540

11.88940

B3U

Infos

# 60

803.38570

0.00000

B1G

Infos

# 61

826.05400

0.00000

AU

Infos

# 62

828.31160

0.00000

B2G

Infos

# 63

837.84520

31.74830

B3U

Infos

# 64

838.31810

0.00000

B3G

Infos

# 65

844.39930

0.00000

B1G

Infos

# 66

849.38120

0.00000

B1G

Infos

# 67

850.31130

0.00000

B2G

Infos

# 68

858.32930

9.58140

B1U

Infos

# 69

861.12120

0.00000

B3G

Infos

# 70

863.47360

0.04930

B2U

Infos

# 71

870.63820

0.00000

B2G

Infos

# 72

875.66900

32.69290

B3U

Infos

# 73

922.99710

0.00000

AU

Infos

# 74

932.65710

0.61050

B2U

Infos

# 75

936.57550

113.17140

B3U

Infos

# 76

938.31780

0.00000

B2G

Infos

# 77

939.42560

0.00000

B3G

Infos

# 78

942.97150

0.00000

AG

Infos

# 79

949.10020

0.00000

B1G

Infos

# 80

971.49320

60.38520

B3U

Infos

# 81

972.43250

0.00000

AU

Infos

# 82

989.93510

0.00000

AU

Infos

# 83

991.25660

0.00000

B1G

Infos

# 84

992.36840

8.03620

B1U

Infos

# 85

997.76410

0.00000

B2G

Infos

# 86

1001.05390

0.00000

AU

Infos

# 87

1002.37570

1.29550

B3U

Infos

# 88

1003.70410

0.00000

B2G

Infos

# 89

1044.79250

0.00000

B3G

Infos

# 90

1073.96040

0.00000

AG

Infos

# 91

1091.10710

0.60250

B1U

Infos

# 92

1119.94030

0.00000

AG

Infos

# 93

1124.08300

24.14650

B2U

Infos

# 94

1132.49980

1.13720

B1U

Infos

# 95

1164.91100

1.43480

B2U

Infos

# 96

1171.48490

0.00000

B3G

Infos

# 97

1185.08020

0.00000

AG

Infos

# 98

1185.77600

68.69340

B1U

Infos

# 99

1194.97410

0.10400

B2U

Infos

# 100

1207.28580

0.00000

B3G

Infos

# 101

1209.26370

6.98440

B2U

Infos

# 102

1212.04040

0.00000

AG

Infos

# 103

1227.87680

48.30400

B1U

Infos

# 104

1244.75650

0.00000

B3G

Infos

# 105

1253.17610

3.45860

B2U

Infos

# 106

1258.98640

0.00000

B3G

Infos

# 107

1271.05730

0.00000

B2G

Infos

# 108

1274.93540

0.00000

AG

Infos

# 109

1286.70710

10.82550

B1U

Infos

# 110

1293.96720

303.47680

B2U

Infos

# 111

1309.90240

0.00000

AG

Infos

# 112

1320.50820

0.00000

AG

Infos

# 113

1329.23270

0.00000

B3G

Infos

# 114

1337.81640

14.07840

B1U

Infos

# 115

1346.91430

29.47050

B2U

Infos

# 116

1387.47630

94.79340

B2U

Infos

# 117

1390.23360

0.00000

AG

Infos

# 118

1405.65710

0.00000

B3G

Infos

# 119

1414.92300

84.25570

B2U

Infos

# 120

1415.21120

0.00000

B3G

Infos

# 121

1415.30750

76.03630

B1U

Infos

# 122

1425.19640

0.00000

AG

Infos

# 123

1440.10260

0.00000

AG

Infos

# 124

1440.86950

0.08760

B1U

Infos

# 125

1447.82330

0.43370

B2U

Infos

# 126

1451.46600

0.05570

B1U

Infos

# 127

1456.57890

0.00000

B3G

Infos

# 128

1460.56030

4.99290

B1U

Infos

# 129

1462.80600

0.00000

AG

Infos

# 130

1465.65180

0.00000

AG

Infos

# 131

1465.88700

0.00000

B3G

Infos

# 132

1473.84650

5.63640

B2U

Infos

# 133

1491.38180

0.00000

AG

Infos

# 134

1498.71230

199.66370

B2U

Infos

# 135

1500.37390

0.00000

B3G

Infos

# 136

1511.02580

8.10460

B1U

Infos

# 137

1523.75070

32.21660

B2U

Infos

# 138

1525.23610

1.81870

B1U

Infos

# 139

1536.64170

0.00000

B3G

Infos

# 140

1548.87630

8.92990

B2U

Infos

# 141

1562.18390

0.00000

B3G

Infos

# 142

1577.79370

0.00000

AG

Infos

# 143

1600.25140

0.00000

AG

Infos

# 144

1601.62090

0.00000

B3G

Infos

# 145

1612.28630

1.68250

B2U

Infos

# 146

1613.29530

48.94240

B1U

Infos

# 147

1628.50210

1.95740

B1U

Infos

# 148

1629.16540

0.00000

B3G

Infos

# 149

1639.94370

496.83250

B2U

Infos

# 150

1645.87850

20.84820

B1U

Infos

# 151

1646.70450

0.00000

AG

Infos

# 152

1655.87450

0.00000

AG

Infos

# 153

3195.48790

0.00000

B3G

Infos

# 154

3195.60110

0.26490

B1U

Infos

# 155

3196.07230

3.39000

B2U

Infos

# 156

3196.37820

0.00000

AG

Infos

# 157

3198.16200

0.00000

B3G

Infos

# 158

3198.76880

0.05780

B1U

Infos

# 159

3198.82560

4.14690

B2U

Infos

# 160

3199.57470

0.00000

AG

Infos

# 161

3199.61330

0.00000

B3G

Infos

# 162

3199.81660

0.02740

B1U

Infos

# 163

3213.56280

0.35350

B2U

Infos

# 164

3213.65550

0.00000

B3G

Infos

# 165

3214.23870

0.00000

AG

Infos

# 166

3214.40340

24.16140

B2U

Infos

# 167

3215.44900

31.41500

B1U

Infos

# 168

3215.61790

0.00000

AG

Infos