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Terrylene++ (C30H16++)
Electronic States :

Energy
(eV)

-1152.58120

Description
T0

Multiplicity
3

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01378
b
0.00322
c
0.00261

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

27.74990

0.00000

AU

Infos

# 2

38.42140

1.81980

B3U

Infos

# 3

55.66280

0.00000

B1G

Infos

# 4

106.84980

0.00000

B2G

Infos

# 5

125.01860

0.19790

B3U

Infos

# 6

145.12140

0.51770

B2U

Infos

# 7

168.07350

0.00000

B2G

Infos

# 8

174.97620

14.65110

B3U

Infos

# 9

207.93210

0.00000

AU

Infos

# 10

220.94050

0.00000

B1G

Infos

# 11

245.96470

0.00000

AG

Infos

# 12

261.06100

2.52650

B3U

Infos

# 13

267.84970

0.00000

B3G

Infos

# 14

299.80980

0.00000

AU

Infos

# 15

341.20210

0.00000

B2G

Infos

# 16

379.84380

1.21000

B2U

Infos

# 17

381.87140

0.00000

B3G

Infos

# 18

421.72470

0.00000

B1G

Infos

# 19

425.85740

0.94060

B1U

Infos

# 20

439.38070

0.00000

B2G

Infos

# 21

440.53780

0.00000

AG

Infos

# 22

441.96800

3.93180

B3U

Infos

# 23

466.05400

0.00000

B2G

Infos

# 24

471.73180

4.52480

B1U

Infos

# 25

472.63960

0.00000

AU

Infos

# 26

510.47510

0.14780

B2U

Infos

# 27

524.89370

2.70730

B1U

Infos

# 28

527.81460

0.00000

B3G

Infos

# 29

540.74440

0.00000

AG

Infos

# 30

549.86730

0.00000

B1G

Infos

# 31

551.92180

4.97740

B3U

Infos

# 32

557.59480

0.00000

B3G

Infos

# 33

587.98690

0.00000

AG

Infos

# 34

616.75830

0.00000

B2G

Infos

# 35

623.54080

4.64710

B2U

Infos

# 36

625.50060

0.00000

AU

Infos

# 37

655.52090

0.00000

B1G

Infos

# 38

669.36930

35.71040

B1U

Infos

# 39

703.85130

0.00000

AU

Infos

# 40

717.26960

0.00000

B3G

Infos

# 41

721.87380

27.06410

B3U

Infos

# 42

755.21420

0.00000

B2G

Infos

# 43

766.44230

39.06730

B3U

Infos

# 44

792.04920

11.76560

B1U

Infos

# 45

800.07400

0.00000

B1G

Infos

# 46

800.71260

0.00000

AG

Infos

# 47

806.91710

0.00000

AU

Infos

# 48

807.01340

4.24920

B1U

Infos

# 49

820.61710

0.00000

B2G

Infos

# 50

823.65970

8.91320

B2U

Infos

# 51

831.19480

0.00000

AG

Infos

# 52

835.33480

180.08240

B3U

Infos

# 53

863.81310

0.00000

B1G

Infos

# 54

918.50010

0.05510

B3U

Infos

# 55

932.78980

0.00000

AU

Infos

# 56

932.98150

0.00000

B1G

Infos

# 57

938.18000

0.00000

B2G

Infos

# 58

944.76970

21.15520

B1U

Infos

# 59

953.24710

0.00000

B3G

Infos

# 60

962.65400

2.66320

B3U

Infos

# 61

970.38870

0.00000

B2G

Infos

# 62

989.07560

0.00000

AU

Infos

# 63

1000.10730

0.00000

B2G

Infos

# 64

1013.82780

0.00000

B1G

Infos

# 65

1014.91400

0.00000

AU

Infos

# 66

1018.40680

0.18720

B3U

Infos

# 67

1018.93790

0.00000

B2G

Infos

# 68

1030.60810

37.80740

B2U

Infos

# 69

1056.00830

0.00000

B3G

Infos

# 70

1063.98310

0.00000

AG

Infos

# 71

1086.31490

2.55210

B2U

Infos

# 72

1119.79330

37.76950

B1U

Infos

# 73

1124.69750

0.00000

AG

Infos

# 74

1133.36080

0.00000

B3G

Infos

# 75

1156.57900

0.48700

B2U

Infos

# 76

1185.89300

0.00000

AG

Infos

# 77

1192.56280

6.78720

B1U

Infos

# 78

1196.34830

0.00000

B3G

Infos

# 79

1203.21370

0.00000

B3G

Infos

# 80

1213.29670

15.74420

B2U

Infos

# 81

1236.28800

67.69390

B2U

Infos

# 82

1239.84630

16.01970

B1U

Infos

# 83

1250.20220

0.00000

AG

Infos

# 84

1254.03430

0.00000

B3G

Infos

# 85

1259.61990

27.31450

B2U

Infos

# 86

1311.50700

0.00000

B3G

Infos

# 87

1320.35330

0.00000

AG

Infos

# 88

1321.83440

215.23610

B1U

Infos

# 89

1325.73040

153.93510

B2U

Infos

# 90

1349.41120

0.00000

AG

Infos

# 91

1361.07970

105.40270

B2U

Infos

# 92

1395.34310

0.00000

AG

Infos

# 93

1403.88480

355.11740

B1U

Infos

# 94

1409.24300

0.00000

B3G

Infos

# 95

1414.71980

10.58780

B1U

Infos

# 96

1420.69260

26.65630

B2U

Infos

# 97

1425.97330

0.00000

AG

Infos

# 98

1435.41080

15.08430

B1U

Infos

# 99

1445.79260

0.00000

AG

Infos

# 100

1469.25480

0.00000

B3G

Infos

# 101

1477.02710

0.00000

B3G

Infos

# 102

1479.36340

0.00000

AG

Infos

# 103

1485.74630

0.16950

B2U

Infos

# 104

1488.11310

173.98190

B1U

Infos

# 105

1508.01180

9.40540

B2U

Infos

# 106

1529.06400

0.00000

B3G

Infos

# 107

1555.14040

64.11760

B2U

Infos

# 108

1559.41150

586.21370

B1U

Infos

# 109

1561.31580

0.00000

B3G

Infos

# 110

1568.77520

0.00000

AG

Infos

# 111

1573.26990

0.86250

B2U

Infos

# 112

1589.35010

15.35740

B1U

Infos

# 113

1599.54580

0.00000

B3G

Infos

# 114

1627.71080

0.00000

AG

Infos

# 115

1631.11220

0.00000

AG

Infos

# 116

1637.02790

0.24740

B1U

Infos

# 117

3213.20390

0.00000

B3G

Infos

# 118

3213.25450

0.43230

B2U

Infos

# 119

3215.17040

12.15780

B1U

Infos

# 120

3215.40340

0.00000

AG

Infos

# 121

3228.29520

0.00000

B3G

Infos

# 122

3228.38930

0.55810

B1U

Infos

# 123

3228.85110

2.47120

B2U

Infos

# 124

3229.17960

0.00000

AG

Infos

# 125

3236.37220

5.23410

B1U

Infos

# 126

3236.52360

0.00000

B3G

Infos

# 127

3242.03520

0.64900

B2U

Infos

# 128

3242.13790

0.00000

AG

Infos

# 129

3255.11660

0.00000

B3G

Infos

# 130

3255.63010

0.00450

B1U

Infos

# 131

3260.97380

0.03040

B2U

Infos

# 132

3261.87830

0.00000

AG

Infos