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Hexabenzocoronene- (C42H18-)
Electronic States :

Energy
(eV)

-1611.91631

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.00350
b
0.00347
c
0.00174

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

12.95370

0.00000

A

Infos

# 2

20.94720

0.00490

B3

Infos

# 3

29.54720

0.00000

B2

Infos

# 4

85.93650

2.45340

B3

Infos

# 5

101.78310

0.00000

B3

Infos

# 6

115.05800

0.00000

B1

Infos

# 7

117.12080

0.00000

A

Infos

# 8

123.15650

0.00000

B2

Infos

# 9

126.21540

0.00000

B1

Infos

# 10

128.15580

0.01080

B3

Infos

# 11

183.20610

0.00000

A

Infos

# 12

216.08570

0.00000

B1

Infos

# 13

223.87730

0.00000

B2

Infos

# 14

266.84440

8.08370

B2

Infos

# 15

269.49090

6.97830

B1

Infos

# 16

277.02970

0.00000

A

Infos

# 17

285.76660

3.55280

B3

Infos

# 18

301.58510

0.00000

A

Infos

# 19

315.85660

0.07130

B3

Infos

# 20

339.45000

0.00000

B3

Infos

# 21

347.07510

0.00000

A

Infos

# 22

353.04720

0.07370

B2

Infos

# 23

354.32590

0.00000

A

Infos

# 24

376.82610

0.00000

B2

Infos

# 25

392.59740

6.13970

B1

Infos

# 26

396.15930

0.00000

B1

Infos

# 27

402.06830

0.00000

B2

Infos

# 28

442.42610

0.44880

B2

Infos

# 29

477.39830

0.00000

A

Infos

# 30

485.85680

0.00000

B1

Infos

# 31

497.08940

0.70680

B3

Infos

# 32

501.08030

0.00000

B3

Infos

# 33

508.10900

0.00000

A

Infos

# 34

509.71270

0.00000

B3

Infos

# 35

533.69780

0.00000

B2

Infos

# 36

544.87320

429.02460

B1

Infos

# 37

554.34270

0.07790

B2

Infos

# 38

559.81850

1.77480

B3

Infos

# 39

568.64460

0.16250

B3

Infos

# 40

571.91040

0.00000

B3

Infos

# 41

577.54260

0.00000

A

Infos

# 42

591.06180

0.00000

B1

Infos

# 43

591.89350

0.00000

B2

Infos

# 44

597.11460

7.41400

B2

Infos

# 45

597.52350

37.36860

B1

Infos

# 46

615.59300

0.00000

B3

Infos

# 47

620.83510

0.00000

A

Infos

# 48

665.20210

0.00000

B2

Infos

# 49

668.07770

0.00000

B1

Infos

# 50

670.50270

3.50200

B1

Infos

# 51

682.81740

412.52750

B1

Infos

# 52

685.58010

5.47860

B2

Infos

# 53

688.39200

0.00000

A

Infos

# 54

692.67070

4.94190

B3

Infos

# 55

717.30930

0.00000

B2

Infos

# 56

735.12590

0.00000

A

Infos

# 57

744.78720

0.00000

A

Infos

# 58

746.70450

0.00000

B3

Infos

# 59

754.74210

0.00000

B2

Infos

# 60

761.34280

0.00000

B1

Infos

# 61

762.34320

299.34850

B3

Infos

# 62

791.52770

0.00000

B3

Infos

# 63

799.52130

1638.10900

B1

Infos

# 64

806.50410

0.00000

A

Infos

# 65

813.51440

17.59960

B3

Infos

# 66

814.67950

38.73670

B3

Infos

# 67

823.35670

9.16580

B2

Infos

# 68

832.06330

0.00000

B1

Infos

# 69

844.51950

0.00000

A

Infos

# 70

845.13610

0.00000

B3

Infos

# 71

857.53410

0.00000

A

Infos

# 72

859.84610

0.00000

B2

Infos

# 73

880.91400

0.00000

A

Infos

# 74

885.86050

0.00000

B1

Infos

# 75

887.36090

0.21870

B3

Infos

# 76

904.82690

0.00000

A

Infos

# 77

939.82480

0.00000

B2

Infos

# 78

945.04670

0.00000

A

Infos

# 79

945.08930

1.02840

B3

Infos

# 80

949.58370

0.00000

B1

Infos

# 81

949.66450

0.01150

B2

Infos

# 82

952.02720

0.00000

B2

Infos

# 83

955.40170

0.00000

B3

Infos

# 84

955.75760

1.87430

B3

Infos

# 85

965.45050

0.00000

B1

Infos

# 86

971.73760

0.00000

B2

Infos

# 87

980.78460

0.00000

B2

Infos

# 88

1004.06270

0.00000

A

Infos

# 89

1006.52590

0.65960

B1

Infos

# 90

1013.60610

2.04100

B1

Infos

# 91

1083.91960

4386.96700

B1

Infos

# 92

1090.52090

0.00000

B3

Infos

# 93

1096.76500

0.00000

A

Infos

# 94

1108.68790

0.00000

B3

Infos

# 95

1109.46310

74.80210

B1

Infos

# 96

1114.23210

0.00000

A

Infos

# 97

1114.90220

64.63650

B2

Infos

# 98

1141.59650

12.20380

B2

Infos

# 99

1150.05750

436.75460

B1

Infos

# 100

1164.87540

0.00000

A

Infos

# 101

1170.20990

32.80250

B1

Infos

# 102

1170.36390

0.00000

B3

Infos

# 103

1171.81260

6.78060

B2

Infos

# 104

1200.98580

4443.01590

B1

Infos

# 105

1210.42980

0.00000

A

Infos

# 106

1218.60080

4.48200

B2

Infos

# 107

1220.08320

0.00000

A

Infos

# 108

1227.92280

0.31550

B3

Infos

# 109

1228.79170

0.00000

B3

Infos

# 110

1245.12650

28.63100

B2

Infos

# 111

1250.87290

0.00000

B3

Infos

# 112

1264.76220

0.00000

A

Infos

# 113

1274.27250

2527.65170

B1

Infos

# 114

1280.57580

0.00000

B3

Infos

# 115

1281.50180

2.70230

B2

Infos

# 116

1303.84860

0.00000

A

Infos

# 117

1317.39770

0.00000

B3

Infos

# 118

1333.24340

0.00000

A

Infos

# 119

1336.27830

193.04720

B2

Infos

# 120

1353.63610

415.45240

B2

Infos

# 121

1363.26180

11.02690

B2

Infos

# 122

1375.20840

15.97010

B1

Infos

# 123

1375.53890

0.00000

A

Infos

# 124

1376.90760

0.00000

B3

Infos

# 125

1390.64770

10.20360

B1

Infos

# 126

1393.91700

10.30200

B2

Infos

# 127

1394.35610

0.00000

A

Infos

# 128

1400.99420

7.79040

B1

Infos

# 129

1407.77390

1.98620

B2

Infos

# 130

1418.40060

0.00000

B3

Infos

# 131

1425.53460

215.11580

B1

Infos

# 132

1428.76130

0.00000

A

Infos

# 133

1432.36230

126.21620

B2

Infos

# 134

1457.05050

0.00000

A

Infos

# 135

1460.86770

0.00000

B3

Infos

# 136

1474.52820

0.00000

B3

Infos

# 137

1476.26900

0.00000

B3

Infos

# 138

1482.37080

0.00000

A

Infos

# 139

1506.60420

1510.23910

B1

Infos

# 140

1510.68050

12.08680

B2

Infos

# 141

1519.92770

0.15920

B2

Infos

# 142

1538.94480

302.33510

B1

Infos

# 143

1551.85640

0.00000

A

Infos

# 144

1554.38890

2588.96470

B1

Infos

# 145

1558.65590

0.00000

B3

Infos

# 146

1564.88870

5.33600

B2

Infos

# 147

1599.31170

0.00000

A

Infos

# 148

1611.95100

12.57290

B1

Infos

# 149

1615.80400

0.00000

B3

Infos

# 150

1617.15540

99.18010

B2

Infos

# 151

1620.89430

0.00000

A

Infos

# 152

1625.90070

0.00000

B3

Infos

# 153

1627.71420

33.49420

B2

Infos

# 154

1629.37960

0.00000

A

Infos

# 155

1633.04860

0.40460

B1

Infos

# 156

1772.72800

0.00000

B2

Infos

# 157

3168.89520

229.04240

B1

Infos

# 158

3169.32500

0.00000

A

Infos

# 159

3174.44070

0.00000

B3

Infos

# 160

3175.27930

186.93230

B1

Infos

# 161

3177.35110

64.48890

B2

Infos

# 162

3177.59550

0.00000

A

Infos

# 163

3207.85400

0.00000

B3

Infos

# 164

3208.66990

6.93180

B1

Infos

# 165

3211.25720

1.08830

B2

Infos

# 166

3212.77500

0.00000

B3

Infos

# 167

3213.67910

0.00000

A

Infos

# 168

3214.67350

2.58950

B1

Infos

# 169

3233.16480

35.49630

B2

Infos

# 170

3233.31360

0.00000

A

Infos

# 171

3236.11540

0.00000

B3

Infos

# 172

3236.59560

95.29610

B2

Infos

# 173

3237.50780

5.24360

B1

Infos

# 174

3238.32110

0.00000

A

Infos