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Hexabenzocoronene (C42H18)
Electronic States :

Energy
(eV)

-1611.88554

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00349
b
0.00349
c
0.00175

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

18.26600

0.00000

E2U

Infos

# 2

18.26600

0.00000

E2U

Infos

# 3

33.64560

0.00000

B2G

Infos

# 4

87.09820

4.19890

A2U

Infos

# 5

113.55620

0.00000

B1G

Infos

# 6

124.35300

0.00000

E2U

Infos

# 7

124.35300

0.00000

E2U

Infos

# 8

127.35850

0.00000

E1G

Infos

# 9

127.35850

0.00000

E1G

Infos

# 10

192.06190

0.00000

A1U

Infos

# 11

224.68500

0.00000

E1G

Infos

# 12

224.68500

0.00000

E1G

Infos

# 13

270.46940

0.33920

E1U

Infos

# 14

270.46940

0.33910

E1U

Infos

# 15

276.53780

0.00000

E2G

Infos

# 16

276.53780

0.00000

E2G

Infos

# 17

296.63150

4.15330

A2U

Infos

# 18

313.21610

0.00000

E2U

Infos

# 19

313.21610

0.00000

E2U

Infos

# 20

347.18380

0.00000

E2G

Infos

# 21

347.18380

0.00000

E2G

Infos

# 22

352.08470

0.00000

B2U

Infos

# 23

355.76610

0.00000

A1G

Infos

# 24

382.95620

0.00000

B2G

Infos

# 25

396.56970

0.00000

B1U

Infos

# 26

405.09440

0.00000

E1G

Infos

# 27

405.09440

0.00000

E1G

Infos

# 28

441.49610

0.00000

B2U

Infos

# 29

483.85030

0.00000

E2U

Infos

# 30

483.85030

0.00000

E2U

Infos

# 31

491.38650

0.00000

B1G

Infos

# 32

508.58160

0.00000

A2G

Infos

# 33

509.52620

0.00000

E2G

Infos

# 34

509.52620

0.00000

E2G

Infos

# 35

531.54630

0.00000

B2G

Infos

# 36

554.32780

1.67210

E1U

Infos

# 37

554.32780

1.67210

E1U

Infos

# 38

558.63300

2.94640

A2U

Infos

# 39

579.49000

0.00000

E2U

Infos

# 40

579.49000

0.00000

E2U

Infos

# 41

595.04730

0.00000

E1G

Infos

# 42

595.04730

0.00000

E1G

Infos

# 43

598.80030

6.37620

E1U

Infos

# 44

598.80030

6.37620

E1U

Infos

# 45

621.17540

0.00000

A2G

Infos

# 46

623.83130

0.00000

E2G

Infos

# 47

623.83130

0.00000

E2G

Infos

# 48

672.37490

0.00000

B1U

Infos

# 49

676.79910

0.00000

E1G

Infos

# 50

676.79910

0.00000

E1G

Infos

# 51

691.15390

7.34170

E1U

Infos

# 52

691.15390

7.34170

E1U

Infos

# 53

709.84880

0.00000

E2U

Infos

# 54

709.84880

0.00000

E2U

Infos

# 55

739.82650

0.00000

A1G

Infos

# 56

743.70710

0.00000

B2G

Infos

# 57

760.59320

0.00000

A1U

Infos

# 58

782.58340

0.00000

E1G

Infos

# 59

782.58340

0.00000

E1G

Infos

# 60

784.36960

247.52660

A2U

Infos

# 61

791.40560

0.00000

A2G

Infos

# 62

824.27140

1.66920

E1U

Infos

# 63

824.27140

1.66920

E1U

Infos

# 64

828.81970

82.75670

A2U

Infos

# 65

832.10020

0.00000

E2U

Infos

# 66

832.10020

0.00000

E2U

Infos

# 67

851.29810

0.00000

E2G

Infos

# 68

851.29810

0.00000

E2G

Infos

# 69

883.27220

0.00000

E1G

Infos

# 70

883.27220

0.00000

E1G

Infos

# 71

885.71800

0.00000

E2G

Infos

# 72

885.71800

0.00000

E2G

Infos

# 73

913.10030

0.00000

E2U

Infos

# 74

913.10030

0.00000

E2U

Infos

# 75

918.59690

0.00000

B1G

Infos

# 76

932.77240

0.00000

A1U

Infos

# 77

954.51330

0.00000

B2U

Infos

# 78

973.05540

0.00000

B2G

Infos

# 79

978.02990

0.00000

E1G

Infos

# 80

978.02990

0.00000

E1G

Infos

# 81

981.05790

0.00000

E2U

Infos

# 82

981.05790

0.00000

E2U

Infos

# 83

987.28980

0.00000

B2G

Infos

# 84

987.65600

0.00000

E1G

Infos

# 85

987.65600

0.00000

E1G

Infos

# 86

990.20940

1.18750

A2U

Infos

# 87

1011.02780

0.00000

B1U

Infos

# 88

1019.58050

0.00000

A1G

Infos

# 89

1025.00620

0.00000

B1U

Infos

# 90

1106.66110

0.00000

E2G

Infos

# 91

1106.66110

0.00000

E2G

Infos

# 92

1117.55970

0.00000

B1U

Infos

# 93

1118.71350

0.00000

E2G

Infos

# 94

1118.71350

0.00000

E2G

Infos

# 95

1120.90210

22.85240

E1U

Infos

# 96

1120.90210

22.85240

E1U

Infos

# 97

1160.44780

3.74390

E1U

Infos

# 98

1160.44780

3.74390

E1U

Infos

# 99

1173.92170

0.00000

A1G

Infos

# 100

1181.79180

0.17520

E1U

Infos

# 101

1181.79180

0.17520

E1U

Infos

# 102

1182.53330

0.00000

A2G

Infos

# 103

1193.91740

0.00000

E2U

Infos

# 104

1193.91740

0.00000

E2U

Infos

# 105

1229.20580

0.00000

B2U

Infos

# 106

1232.87690

0.00000

E2G

Infos

# 107

1232.87690

0.00000

E2G

Infos

# 108

1252.28040

9.96950

E1U

Infos

# 109

1252.28040

9.96950

E1U

Infos

# 110

1259.40510

0.00000

A2G

Infos

# 111

1273.67090

0.00000

B2U

Infos

# 112

1276.81910

0.00000

E2G

Infos

# 113

1276.81910

0.00000

E2G

Infos

# 114

1308.51470

0.00000

E2G

Infos

# 115

1308.51470

0.00000

E2G

Infos

# 116

1331.77150

0.00000

A1G

Infos

# 117

1346.47120

0.00000

B2U

Infos

# 118

1346.59310

4.25330

E1U

Infos

# 119

1346.59310

4.25330

E1U

Infos

# 120

1385.74980

0.00000

A2G

Infos

# 121

1388.00790

6.36790

E1U

Infos

# 122

1388.00790

6.36790

E1U

Infos

# 123

1388.64000

0.00000

E2G

Infos

# 124

1388.64000

0.00000

E2G

Infos

# 125

1391.16340

0.00000

B1U

Infos

# 126

1395.50500

0.00000

A1G

Infos

# 127

1404.58970

46.62610

E1U

Infos

# 128

1404.58970

46.62610

E1U

Infos

# 129

1409.93900

0.00000

B2U

Infos

# 130

1430.41880

0.00000

A1G

Infos

# 131

1434.47030

8.59180

E1U

Infos

# 132

1434.47030

8.59190

E1U

Infos

# 133

1481.10730

0.00000

E2G

Infos

# 134

1481.10730

0.00000

E2G

Infos

# 135

1483.96330

0.00000

A2G

Infos

# 136

1497.09320

0.00000

E2G

Infos

# 137

1497.09320

0.00000

E2G

Infos

# 138

1525.76400

5.78230

E1U

Infos

# 139

1525.76400

5.78230

E1U

Infos

# 140

1530.69780

0.00000

B2U

Infos

# 141

1537.40070

0.00000

B1U

Infos

# 142

1569.80890

0.00000

E2G

Infos

# 143

1569.80890

0.00000

E2G

Infos

# 144

1591.61780

0.00000

B2U

Infos

# 145

1628.56900

0.00000

E2G

Infos

# 146

1628.56900

0.00000

E2G

Infos

# 147

1637.33440

25.44470

E1U

Infos

# 148

1637.33440

25.44470

E1U

Infos

# 149

1639.61790

0.00000

A2G

Infos

# 150

1644.85540

0.00000

A1G

Infos

# 151

1645.88810

5.26960

E1U

Infos

# 152

1645.88810

5.26960

E1U

Infos

# 153

1649.78380

0.00000

E2G

Infos

# 154

1649.78380

0.00000

E2G

Infos

# 155

1660.30200

0.00000

B1U

Infos

# 156

1731.28860

0.00000

B2G

Infos

# 157

3194.52970

0.00000

B1U

Infos

# 158

3195.37950

0.00000

E2G

Infos

# 159

3195.37950

0.00000

E2G

Infos

# 160

3197.10520

39.44820

E1U

Infos

# 161

3197.10520

39.44830

E1U

Infos

# 162

3198.16780

0.00000

A1G

Infos

# 163

3223.09520

0.00000

A2G

Infos

# 164

3224.61350

0.05260

E1U

Infos

# 165

3224.61350

0.05260

E1U

Infos

# 166

3227.24660

0.00000

E2G

Infos

# 167

3227.24660

0.00000

E2G

Infos

# 168

3228.42540

0.00000

B1U

Infos

# 169

3247.83270

0.00000

B2U

Infos

# 170

3248.34960

0.00000

E2G

Infos

# 171

3248.34960

0.00000

E2G

Infos

# 172

3249.48280

56.42240

E1U

Infos

# 173

3249.48280

56.42230

E1U

Infos

# 174

3250.28130

0.00000

A1G

Infos