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Pyrene (C16H10)
Electronic States :

Energy
(eV)

-615.90577

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03355
b
0.01846
c
0.01191

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

102.29720

0.67790

B3U

Infos

# 2

155.36310

0.00000

AU

Infos

# 3

216.89690

11.17510

B3U

Infos

# 4

253.45240

0.00000

B1G

Infos

# 5

268.18380

0.00000

B2G

Infos

# 6

355.86670

1.55300

B2U

Infos

# 7

407.12050

0.00000

AU

Infos

# 8

409.92690

0.00000

AG

Infos

# 9

459.68780

0.00000

B3G

Infos

# 10

499.73400

1.36040

B3U

Infos

# 11

502.60620

2.71640

B1U

Infos

# 12

503.95110

0.00000

B3G

Infos

# 13

514.88150

0.00000

B2G

Infos

# 14

548.40430

0.00000

B1G

Infos

# 15

549.65470

2.72990

B2U

Infos

# 16

591.21240

0.00000

B2G

Infos

# 17

599.61990

0.00000

AG

Infos

# 18

700.07750

0.01240

B1U

Infos

# 19

702.69740

0.00000

AU

Infos

# 20

736.88920

48.48170

B3U

Infos

# 21

745.98700

0.00000

B3G

Infos

# 22

763.95470

15.96360

B3U

Infos

# 23

786.39750

0.00000

B2G

Infos

# 24

809.58850

0.00000

AG

Infos

# 25

828.13150

0.00000

B1G

Infos

# 26

830.45490

5.38650

B1U

Infos

# 27

867.99650

0.00000

B2G

Infos

# 28

877.69320

130.41800

B3U

Infos

# 29

909.02490

0.00000

AU

Infos

# 30

923.89080

0.00000

B1G

Infos

# 31

977.23970

0.00000

B2G

Infos

# 32

985.01210

3.47460

B3U

Infos

# 33

987.83270

0.43000

B2U

Infos

# 34

989.73290

0.00000

AU

Infos

# 35

994.36440

0.00000

B2G

Infos

# 36

1015.38320

2.15990

B1U

Infos

# 37

1089.40750

0.00000

AG

Infos

# 38

1111.04100

10.20680

B1U

Infos

# 39

1128.32500

0.00000

B3G

Infos

# 40

1165.73310

0.35230

B2U

Infos

# 41

1168.05210

0.00000

AG

Infos

# 42

1195.41580

0.00000

B3G

Infos

# 43

1205.46370

19.07140

B2U

Infos

# 44

1236.21450

0.07780

B2U

Infos

# 45

1262.97360

0.00000

B3G

Infos

# 46

1266.77090

4.05870

B1U

Infos

# 47

1273.14780

0.00000

AG

Infos

# 48

1361.21520

0.00000

AG

Infos

# 49

1366.32800

5.16590

B2U

Infos

# 50

1420.24760

0.00000

B3G

Infos

# 51

1435.27530

0.00000

B3G

Infos

# 52

1447.41490

0.00000

AG

Infos

# 53

1462.94890

4.64070

B2U

Infos

# 54

1463.71050

6.99890

B1U

Infos

# 55

1494.94590

2.67610

B1U

Infos

# 56

1525.13830

1.55360

B2U

Infos

# 57

1537.03250

0.00000

B3G

Infos

# 58

1601.39370

0.00000

AG

Infos

# 59

1640.50720

0.00000

B3G

Infos

# 60

1645.64510

13.26700

B1U

Infos

# 61

1651.80370

1.80370

B2U

Infos

# 62

1682.13970

0.00000

AG

Infos

# 63

3179.43500

1.65830

B1U

Infos

# 64

3179.98220

0.00000

B3G

Infos

# 65

3181.87340

0.00000

AG

Infos

# 66

3182.25330

0.10730

B1U

Infos

# 67

3190.55860

13.17880

B2U

Infos

# 68

3190.81010

0.00000

B3G

Infos

# 69

3199.82540

0.00000

AG

Infos

# 70

3199.85470

52.21730

B2U

Infos

# 71

3207.02680

51.06930

B1U

Infos

# 72

3207.71080

0.00000

AG

Infos