Loading...
Perylene+ (C20H12+)
Electronic States :

Energy
(eV)

-769.33621

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.02061
b
0.01110
c
0.00721

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

48.13190

0.00000

AU

Infos

# 2

94.22530

1.71050

B3U

Infos

# 3

146.61040

0.00000

B2G

Infos

# 4

175.80520

9.07080

B3U

Infos

# 5

205.72940

0.00000

B1G

Infos

# 6

247.89640

0.00000

AU

Infos

# 7

250.22080

1.19620

B2U

Infos

# 8

284.55810

0.00000

B2G

Infos

# 9

357.32250

0.00000

AG

Infos

# 10

366.82700

0.00000

B3G

Infos

# 11

417.63860

0.00000

B1G

Infos

# 12

430.90780

0.00000

AG

Infos

# 13

451.68070

0.00000

B2G

Infos

# 14

462.86270

0.70840

B1U

Infos

# 15

464.07420

3.01640

B3U

Infos

# 16

518.43830

0.00000

AU

Infos

# 17

525.21310

1.30040

B2U

Infos

# 18

529.59030

0.00000

B3G

Infos

# 19

539.30800

9.10560

B3U

Infos

# 20

557.08380

0.00000

AG

Infos

# 21

582.01870

7.07150

B1U

Infos

# 22

624.92910

0.00000

B3G

Infos

# 23

627.97390

0.00000

B1G

Infos

# 24

664.78440

0.00000

B2G

Infos

# 25

667.67140

0.00000

AU

Infos

# 26

763.39210

85.75750

B3U

Infos

# 27

771.01840

4.74550

B2U

Infos

# 28

774.88120

0.00000

B2G

Infos

# 29

785.31640

0.00000

B1G

Infos

# 30

797.66950

0.94320

B1U

Infos

# 31

804.88680

0.00000

AG

Infos

# 32

809.46750

0.00000

AU

Infos

# 33

825.31890

1.57680

B1U

Infos

# 34

842.03700

105.28750

B3U

Infos

# 35

905.39800

0.00000

B2G

Infos

# 36

927.49400

0.00000

AU

Infos

# 37

936.65600

0.00000

B1G

Infos

# 38

951.94720

0.00000

B3G

Infos

# 39

954.48160

0.00000

B2G

Infos

# 40

958.80910

4.54940

B3U

Infos

# 41

1003.77620

0.00000

AU

Infos

# 42

1009.64910

0.00000

B1G

Infos

# 43

1011.60780

0.00000

B2G

Infos

# 44

1012.58130

0.00000

AG

Infos

# 45

1015.09390

0.13970

B3U

Infos

# 46

1056.48820

11.09400

B2U

Infos

# 47

1090.01150

0.00000

B3G

Infos

# 48

1118.59090

2.47410

B1U

Infos

# 49

1133.77030

0.00000

AG

Infos

# 50

1146.54680

23.41230

B2U

Infos

# 51

1168.28810

0.00000

B3G

Infos

# 52

1175.52570

2.28620

B1U

Infos

# 53

1211.30100

0.00000

B3G

Infos

# 54

1220.34020

52.61430

B2U

Infos

# 55

1229.19090

0.00000

AG

Infos

# 56

1249.51950

0.00610

B1U

Infos

# 57

1251.33250

22.46450

B2U

Infos

# 58

1259.25440

0.00000

B3G

Infos

# 59

1325.76680

0.00000

AG

Infos

# 60

1339.84140

128.44850

B2U

Infos

# 61

1392.28270

218.19470

B1U

Infos

# 62

1395.29050

8.39900

B2U

Infos

# 63

1407.73440

0.00000

AG

Infos

# 64

1411.07130

12.38370

B1U

Infos

# 65

1420.90210

0.00000

B3G

Infos

# 66

1430.92140

0.00000

AG

Infos

# 67

1472.29630

3.70810

B1U

Infos

# 68

1475.81350

0.00000

B3G

Infos

# 69

1495.64000

0.57500

B2U

Infos

# 70

1496.51480

0.00000

AG

Infos

# 71

1520.64810

1.33530

B2U

Infos

# 72

1572.90210

0.00000

B3G

Infos

# 73

1591.50600

160.73510

B1U

Infos

# 74

1594.71960

0.00000

AG

Infos

# 75

1611.08270

90.64230

B1U

Infos

# 76

1617.89860

0.00000

B3G

Infos

# 77

1620.42830

10.76870

B2U

Infos

# 78

1629.43100

0.00000

AG

Infos

# 79

3206.46310

0.00000

B3G

Infos

# 80

3206.78340

0.00070

B2U

Infos

# 81

3208.62190

0.47820

B1U

Infos

# 82

3209.20970

0.00000

AG

Infos

# 83

3221.77920

0.00000

B3G

Infos

# 84

3221.88810

3.40200

B1U

Infos

# 85

3225.00880

0.67890

B2U

Infos

# 86

3225.65440

0.00000

AG

Infos

# 87

3234.33750

0.00000

B3G

Infos

# 88

3234.43760

0.27280

B1U

Infos

# 89

3250.47880

3.27040

B2U

Infos

# 90

3251.33960

0.00000

AG

Infos