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Dibenzo[cd,lm]perylene+ (C26H14+)
Electronic States :

Energy
(eV)

-999.28279

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.01863
b
0.00465
c
0.00372

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

45.33950

0.00000

AU

Infos

# 2

46.74120

0.93420

B3U

Infos

# 3

103.13700

0.00000

B2G

Infos

# 4

173.14860

0.00000

B1G

Infos

# 5

183.53380

0.20990

B2U

Infos

# 6

192.59910

11.61710

B3U

Infos

# 7

199.15810

0.00000

AU

Infos

# 8

207.39340

0.00000

B2G

Infos

# 9

228.11800

4.61590

B3U

Infos

# 10

280.75850

0.00000

AG

Infos

# 11

333.74640

0.00000

B1G

Infos

# 12

336.30600

0.00000

B3G

Infos

# 13

341.45740

0.00000

B2G

Infos

# 14

394.34140

0.00000

AU

Infos

# 15

447.36880

0.00000

B3G

Infos

# 16

452.30770

1.60920

B2U

Infos

# 17

477.93710

9.35590

B1U

Infos

# 18

479.06320

0.00000

AG

Infos

# 19

489.38820

3.70540

B3U

Infos

# 20

497.93340

0.00000

B2G

Infos

# 21

504.05060

0.00000

B3G

Infos

# 22

505.71340

0.00000

B1G

Infos

# 23

510.19990

0.01520

B3U

Infos

# 24

515.63980

0.18670

B2U

Infos

# 25

553.97510

0.00000

B2G

Infos

# 26

556.84230

7.15070

B1U

Infos

# 27

569.70520

0.00000

AG

Infos

# 28

582.35460

0.00000

AU

Infos

# 29

591.39690

0.00000

B3G

Infos

# 30

676.04550

0.00000

B1G

Infos

# 31

684.63940

3.43810

B1U

Infos

# 32

686.97790

26.69230

B3U

Infos

# 33

688.70490

0.32250

B2U

Infos

# 34

702.76130

0.00000

AG

Infos

# 35

728.16190

0.00000

AU

Infos

# 36

745.19280

0.00000

B2G

Infos

# 37

783.31870

23.99590

B3U

Infos

# 38

783.97150

0.00000

B2G

Infos

# 39

796.83580

2.93180

B1U

Infos

# 40

823.70080

46.72600

B3U

Infos

# 41

828.08840

0.00000

AG

Infos

# 42

840.53530

3.78310

B1U

Infos

# 43

846.21800

0.00000

B3G

Infos

# 44

846.74340

0.00000

B1G

Infos

# 45

862.48430

0.00000

AU

Infos

# 46

873.76410

0.00000

B2G

Infos

# 47

883.20990

139.36220

B3U

Infos

# 48

920.86690

0.00000

AG

Infos

# 49

944.26760

0.00000

AU

Infos

# 50

947.05470

0.00000

B1G

Infos

# 51

971.85220

2.14530

B2U

Infos

# 52

975.38520

0.00000

B2G

Infos

# 53

995.35630

0.00000

AU

Infos

# 54

995.48140

0.26750

B3U

Infos

# 55

1003.45270

0.00000

B1G

Infos

# 56

1007.98230

0.00000

B2G

Infos

# 57

1011.46650

1.36950

B3U

Infos

# 58

1015.83680

0.00000

B2G

Infos

# 59

1071.79730

9.91360

B1U

Infos

# 60

1080.84540

0.00000

B3G

Infos

# 61

1103.33020

0.00000

AG

Infos

# 62

1133.55070

52.19240

B1U

Infos

# 63

1143.92190

3.16700

B2U

Infos

# 64

1165.78490

0.00000

B3G

Infos

# 65

1181.86040

2.71740

B1U

Infos

# 66

1184.01620

0.00000

AG

Infos

# 67

1191.03450

0.00000

B3G

Infos

# 68

1201.13640

0.00000

B2U

Infos

# 69

1220.07890

0.00000

B3G

Infos

# 70

1227.67350

40.99310

B2U

Infos

# 71

1253.07620

0.00000

B3G

Infos

# 72

1255.68260

0.09660

B2U

Infos

# 73

1268.26070

204.12140

B1U

Infos

# 74

1284.19440

0.00000

AG

Infos

# 75

1311.59420

0.00000

AG

Infos

# 76

1339.09320

0.00000

AG

Infos

# 77

1339.82980

4.63670

B2U

Infos

# 78

1377.44830

42.83910

B1U

Infos

# 79

1390.43940

70.09850

B2U

Infos

# 80

1397.32570

0.00000

B3G

Infos

# 81

1416.12540

106.93200

B1U

Infos

# 82

1429.44430

4.17520

B2U

Infos

# 83

1444.85780

0.00000

AG

Infos

# 84

1449.14330

0.00000

B3G

Infos

# 85

1456.01730

0.13860

B1U

Infos

# 86

1458.54110

0.00000

B3G

Infos

# 87

1464.00410

7.01850

B2U

Infos

# 88

1501.64230

0.00000

AG

Infos

# 89

1508.29650

0.00000

B3G

Infos

# 90

1515.04470

9.74530

B2U

Infos

# 91

1539.52710

0.00000

AG

Infos

# 92

1543.79110

4.05620

B1U

Infos

# 93

1572.00310

15.75120

B2U

Infos

# 94

1604.10180

6.01500

B1U

Infos

# 95

1608.75570

0.00000

AG

Infos

# 96

1611.61140

0.00000

B3G

Infos

# 97

1619.05860

0.00000

B3G

Infos

# 98

1623.47210

130.96190

B2U

Infos

# 99

1638.23010

390.37220

B1U

Infos

# 100

1650.59540

0.00000

AG

Infos

# 101

3201.91490

0.19000

B1U

Infos

# 102

3202.06140

0.00000

AG

Infos

# 103

3204.93860

0.00000

B3G

Infos

# 104

3205.57330

0.10200

B2U

Infos

# 105

3205.72650

0.10790

B1U

Infos

# 106

3207.25160

0.00000

AG

Infos

# 107

3207.81200

0.00000

B3G

Infos

# 108

3208.32540

5.02430

B2U

Infos

# 109

3227.03050

8.87710

B1U

Infos

# 110

3227.10890

0.00000

AG

Infos

# 111

3235.33130

0.00000

B3G

Infos

# 112

3235.64860

1.00420

B1U

Infos

# 113

3254.44750

6.64470

B2U

Infos

# 114

3255.04330

0.00000

AG

Infos