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Quaterrylene++ (C40H20++)
Electronic States :

Energy
(eV)

-1536.23750

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01037
b
0.00135
c
0.00120

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

20.39910

0.00000

AU

Infos

# 2

21.87280

1.14470

B3U

Infos

# 3

47.08270

0.00000

B1G

Infos

# 4

55.95290

0.00000

B2G

Infos

# 5

61.17380

0.00000

AU

Infos

# 6

94.29770

0.43950

B2U

Infos

# 7

116.88990

0.78210

B3U

Infos

# 8

125.18220

0.00000

B2G

Infos

# 9

170.33020

2.60780

B3U

Infos

# 10

171.41350

0.00000

B2G

Infos

# 11

178.09970

15.04050

B3U

Infos

# 12

186.73360

0.00000

AG

Infos

# 13

196.09190

0.00000

B3G

Infos

# 14

212.89260

0.00000

B1G

Infos

# 15

218.59780

0.00000

AU

Infos

# 16

256.41520

0.00000

B2G

Infos

# 17

271.40940

0.00000

B1G

Infos

# 18

297.05080

0.37420

B2U

Infos

# 19

307.83230

2.48070

B3U

Infos

# 20

326.13130

0.00000

AU

Infos

# 21

360.72980

1.55150

B1U

Infos

# 22

364.96480

0.00000

B3G

Infos

# 23

373.52240

0.00000

B2G

Infos

# 24

404.65270

0.00000

B3G

Infos

# 25

409.31070

1.75430

B2U

Infos

# 26

429.81620

0.00000

B1G

Infos

# 27

436.38310

0.00000

AG

Infos

# 28

441.44840

0.55870

B1U

Infos

# 29

452.58380

4.15490

B3U

Infos

# 30

453.21250

0.00000

B2G

Infos

# 31

465.30550

0.00000

AU

Infos

# 32

477.74590

0.01460

B3U

Infos

# 33

484.89870

0.00000

B2G

Infos

# 34

490.87560

0.00000

AG

Infos

# 35

514.81480

0.00000

AG

Infos

# 36

524.17080

0.00000

B3G

Infos

# 37

526.41210

2.45580

B1U

Infos

# 38

527.79710

0.64830

B2U

Infos

# 39

530.53410

0.00000

B1G

Infos

# 40

554.52330

0.00000

B3G

Infos

# 41

563.43350

0.00000

AG

Infos

# 42

571.76080

3.81940

B3U

Infos

# 43

573.05460

0.00030

B2U

Infos

# 44

576.11020

10.31430

B1U

Infos

# 45

582.71380

0.00000

AU

Infos

# 46

606.98420

0.00000

B2G

Infos

# 47

627.85300

0.00000

B3G

Infos

# 48

636.84200

0.00000

B1G

Infos

# 49

651.06270

0.00000

AU

Infos

# 50

668.67130

0.00000

AG

Infos

# 51

682.80400

10.64110

B1U

Infos

# 52

687.29920

0.00000

B1G

Infos

# 53

694.45040

16.94790

B3U

Infos

# 54

704.35150

3.11360

B2U

Infos

# 55

729.81280

0.00000

AU

Infos

# 56

743.04920

0.00000

B2G

Infos

# 57

766.95870

65.79510

B3U

Infos

# 58

771.82660

0.00000

B2G

Infos

# 59

779.99960

0.00000

B3G

Infos

# 60

789.55200

28.35280

B1U

Infos

# 61

799.24360

0.00000

AG

Infos

# 62

800.29340

0.00000

B1G

Infos

# 63

803.04980

0.00000

AU

Infos

# 64

803.75300

0.42690

B1U

Infos

# 65

811.96170

0.00000

AG

Infos

# 66

820.94300

0.00950

B3U

Infos

# 67

832.08260

14.78410

B1U

Infos

# 68

835.55200

0.00000

B2G

Infos

# 69

844.31080

226.12150

B3U

Infos

# 70

857.88160

0.00000

B1G

Infos

# 71

861.32410

8.23180

B2U

Infos

# 72

867.87610

0.00000

AU

Infos

# 73

913.27970

0.00000

AG

Infos

# 74

926.37620

0.00000

B2G

Infos

# 75

932.50470

0.52270

B3U

Infos

# 76

934.04050

0.00000

AU

Infos

# 77

934.08600

0.00000

B1G

Infos

# 78

957.72770

0.00000

B3G

Infos

# 79

959.56570

0.00000

B2G

Infos

# 80

963.39540

3.56200

B3U

Infos

# 81

972.89740

0.00000

B2G

Infos

# 82

987.07240

0.00000

AU

Infos

# 83

995.34900

0.00000

B1G

Infos

# 84

995.65630

0.41690

B3U

Infos

# 85

1010.77250

49.54220

B1U

Infos

# 86

1011.35500

0.00000

AU

Infos

# 87

1011.62510

0.00000

B1G

Infos

# 88

1016.92760

18.72980

B2U

Infos

# 89

1017.22870

0.00000

B2G

Infos

# 90

1017.35170

0.08790

B3U

Infos

# 91

1055.71610

0.00000

B3G

Infos

# 92

1062.92100

0.00000

B2G

Infos

# 93

1084.69220

0.43400

B2U

Infos

# 94

1092.01490

0.00000

AG

Infos

# 95

1104.14070

0.00000

B3G

Infos

# 96

1124.84010

3.98130

B1U

Infos

# 97

1127.81370

0.00000

AG

Infos

# 98

1147.07720

20.39870

B2U

Infos

# 99

1159.92100

0.00000

B3G

Infos

# 100

1178.02900

74.69270

B1U

Infos

# 101

1189.06820

1.18450

B2U

Infos

# 102

1196.46290

0.00000

AG

Infos

# 103

1199.98990

0.00000

B3G

Infos

# 104

1204.49610

5.51400

B1U

Infos

# 105

1211.66990

12.02720

B2U

Infos

# 106

1218.41620

0.00000

B3G

Infos

# 107

1226.35290

0.00000

B3G

Infos

# 108

1240.25110

10.82710

B1U

Infos

# 109

1250.58050

125.13640

B2U

Infos

# 110

1256.98590

0.00000

B3G

Infos

# 111

1257.29200

0.00000

AG

Infos

# 112

1263.38270

7.90260

B2U

Infos

# 113

1313.11530

0.00000

AG

Infos

# 114

1321.75510

65.32840

B1U

Infos

# 115

1323.11010

0.00000

AG

Infos

# 116

1328.16810

34.27560

B2U

Infos

# 117

1330.50030

0.00000

B3G

Infos

# 118

1334.24460

0.00000

AG

Infos

# 119

1346.81290

68.42490

B2U

Infos

# 120

1363.14480

112.84430

B2U

Infos

# 121

1367.09070

714.40110

B1U

Infos

# 122

1382.03160

109.52960

B1U

Infos

# 123

1384.43450

0.00000

B3G

Infos

# 124

1398.62000

0.00000

AG

Infos

# 125

1406.76680

189.42510

B1U

Infos

# 126

1416.11550

7.87750

B2U

Infos

# 127

1419.81180

0.00000

AG

Infos

# 128

1420.44790

0.00000

B3G

Infos

# 129

1420.48370

55.72770

B1U

Infos

# 130

1439.91140

0.00000

AG

Infos

# 131

1454.15550

29.41180

B1U

Infos

# 132

1455.28390

0.00000

AG

Infos

# 133

1473.66270

0.00000

B3G

Infos

# 134

1484.84300

0.00460

B2U

Infos

# 135

1489.98680

0.00000

B3G

Infos

# 136

1490.28570

0.66760

B2U

Infos

# 137

1492.04200

22.22010

B1U

Infos

# 138

1495.07080

0.00000

AG

Infos

# 139

1521.02170

0.00000

B3G

Infos

# 140

1536.12440

14.53020

B2U

Infos

# 141

1560.25650

6.97240

B2U

Infos

# 142

1575.70740

0.00000

B3G

Infos

# 143

1577.93420

785.07120

B1U

Infos

# 144

1579.91410

0.00000

AG

Infos

# 145

1585.54760

0.00000

AG

Infos

# 146

1588.75140

2.05770

B1U

Infos

# 147

1599.92460

33.46560

B2U

Infos

# 148

1600.44650

0.00000

B3G

Infos

# 149

1601.68650

0.36970

B2U

Infos

# 150

1609.54950

513.13350

B1U

Infos

# 151

1610.67260

0.00000

B3G

Infos

# 152

1619.10370

0.00000

AG

Infos

# 153

1624.71020

0.00000

AG

Infos

# 154

1629.70680

0.21490

B1U

Infos

# 155

3210.51800

0.00000

B3G

Infos

# 156

3210.53300

0.11230

B2U

Infos

# 157

3212.57920

11.81070

B1U

Infos

# 158

3212.71220

0.00000

AG

Infos

# 159

3225.85980

0.00000

B3G

Infos

# 160

3225.87980

4.66110

B1U

Infos

# 161

3226.14810

0.24810

B2U

Infos

# 162

3226.36590

0.00000

AG

Infos

# 163

3231.82860

7.87640

B1U

Infos

# 164

3231.95890

0.00000

B3G

Infos

# 165

3235.49170

0.00000

AG

Infos

# 166

3235.49420

0.00110

B2U

Infos

# 167

3240.36160

0.00000

B3G

Infos

# 168

3240.53380

0.43030

B1U

Infos

# 169

3250.82240

0.18790

B2U

Infos

# 170

3251.27270

0.00000

AG

Infos

# 171

3254.89960

0.00000

B3G

Infos

# 172

3255.66400

1.47760

B1U

Infos

# 173

3260.17170

2.05800

B2U

Infos

# 174

3261.03220

0.00000

AG

Infos