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Pyrene- (C16H10-)
Electronic States :

Energy
(eV)

-615.91507

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03364
b
0.01815
c
0.01179

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

104.72520

0.47480

B3U

Infos

# 2

145.45770

0.00000

AU

Infos

# 3

216.81890

0.00000

B1G

Infos

# 4

219.56700

9.12090

B3U

Infos

# 5

270.46080

0.00000

B2G

Infos

# 6

347.54700

15.54980

B2U

Infos

# 7

385.70190

0.00000

AU

Infos

# 8

406.32380

0.00000

AG

Infos

# 9

452.59120

0.00000

B3G

Infos

# 10

493.68330

0.00000

B2G

Infos

# 11

498.03650

0.00000

B3G

Infos

# 12

498.73410

7.87330

B3U

Infos

# 13

505.94390

8.35150

B1U

Infos

# 14

537.95900

0.37210

B2U

Infos

# 15

544.92620

0.00000

B1G

Infos

# 16

579.09060

0.00000

B2G

Infos

# 17

595.47260

0.00000

AG

Infos

# 18

674.94900

0.00000

AU

Infos

# 19

687.01340

17.17230

B1U

Infos

# 20

687.70020

81.90830

B3U

Infos

# 21

704.30820

0.00000

B2G

Infos

# 22

730.64380

32.85730

B3U

Infos

# 23

734.68230

0.00000

B1G

Infos

# 24

736.12840

0.00000

B3G

Infos

# 25

762.84850

0.00000

AU

Infos

# 26

805.19650

0.00000

AG

Infos

# 27

813.62350

0.00000

B1G

Infos

# 28

817.01490

0.77300

B1U

Infos

# 29

834.61450

141.32000

B3U

Infos

# 30

869.32570

0.00000

B2G

Infos

# 31

896.96230

0.00000

AU

Infos

# 32

899.75200

0.00000

B2G

Infos

# 33

926.55560

0.00170

B3U

Infos

# 34

927.96920

0.00000

B2G

Infos

# 35

976.24530

18.45160

B2U

Infos

# 36

986.98950

53.18840

B1U

Infos

# 37

1078.78090

0.00000

AG

Infos

# 38

1098.64540

5.98870

B1U

Infos

# 39

1115.29650

0.00000

B3G

Infos

# 40

1142.79360

0.00000

AG

Infos

# 41

1147.19750

4.53250

B2U

Infos

# 42

1178.64520

31.98900

B2U

Infos

# 43

1183.21140

0.00000

B3G

Infos

# 44

1222.09850

1.79180

B2U

Infos

# 45

1231.05900

0.00000

B3G

Infos

# 46

1251.75430

0.00000

AG

Infos

# 47

1254.41480

14.48190

B1U

Infos

# 48

1339.37550

291.36960

B2U

Infos

# 49

1350.49990

0.00000

AG

Infos

# 50

1374.26160

0.00000

B3G

Infos

# 51

1400.29290

0.00000

AG

Infos

# 52

1413.15770

1.60840

B2U

Infos

# 53

1418.65820

0.00000

B3G

Infos

# 54

1438.36810

5.76480

B1U

Infos

# 55

1455.62990

0.04410

B2U

Infos

# 56

1503.36410

2.40540

B1U

Infos

# 57

1518.33070

0.00000

B3G

Infos

# 58

1550.45970

0.00000

AG

Infos

# 59

1566.51830

0.00000

B3G

Infos

# 60

1573.06850

215.59280

B1U

Infos

# 61

1596.57490

58.00910

B2U

Infos

# 62

1656.69650

0.00000

AG

Infos

# 63

3134.43300

87.01750

B1U

Infos

# 64

3135.27600

0.00000

AG

Infos

# 65

3141.63810

11.54610

B1U

Infos

# 66

3141.76690

0.00000

B3G

Infos

# 67

3161.60970

0.18110

B2U

Infos

# 68

3163.96800

0.00000

B3G

Infos

# 69

3164.48700

0.00000

AG

Infos

# 70

3167.10050

179.22220

B2U

Infos

# 71

3174.77120

148.33230

B1U

Infos

# 72

3176.99850

0.00000

AG

Infos