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Pyrene+ (C16H10+)
Electronic States :

Energy
(eV)

-615.64889

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03385
b
0.01835
c
0.01190

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

103.57850

1.50580

B3U

Infos

# 2

149.24070

0.00000

AU

Infos

# 3

204.11210

14.23470

B3U

Infos

# 4

249.32330

0.00000

B1G

Infos

# 5

258.16470

0.00000

B2G

Infos

# 6

351.30510

1.10640

B2U

Infos

# 7

401.95350

0.00000

AU

Infos

# 8

411.87160

0.00000

AG

Infos

# 9

456.62360

0.00000

B3G

Infos

# 10

468.41750

0.95290

B3U

Infos

# 11

481.27870

0.00000

B2G

Infos

# 12

497.00880

0.00000

B3G

Infos

# 13

499.54220

6.85990

B1U

Infos

# 14

534.87590

0.39750

B2U

Infos

# 15

545.66660

0.00000

B1G

Infos

# 16

553.28030

0.00000

B2G

Infos

# 17

605.47810

0.00000

AG

Infos

# 18

687.93720

0.00000

AU

Infos

# 19

691.72490

7.01040

B1U

Infos

# 20

706.98890

52.73230

B3U

Infos

# 21

739.76410

0.00000

B3G

Infos

# 22

772.50750

0.00000

B2G

Infos

# 23

789.09520

4.57630

B3U

Infos

# 24

810.77090

0.00000

AG

Infos

# 25

828.41190

2.05810

B1U

Infos

# 26

850.18340

0.00000

B2G

Infos

# 27

852.36550

0.00000

B1G

Infos

# 28

890.89730

111.32250

B3U

Infos

# 29

946.72210

0.00000

AU

Infos

# 30

960.03370

0.00000

B1G

Infos

# 31

993.15800

0.00000

B2G

Infos

# 32

998.72110

8.21920

B2U

Infos

# 33

1005.09420

14.04150

B1U

Infos

# 34

1007.35080

0.00000

AU

Infos

# 35

1010.79010

0.22470

B3U

Infos

# 36

1015.12320

0.00000

B2G

Infos

# 37

1094.86240

0.00000

AG

Infos

# 38

1119.80620

16.83460

B1U

Infos

# 39

1143.64730

0.00000

B3G

Infos

# 40

1168.50380

0.00000

AG

Infos

# 41

1169.12200

0.01640

B2U

Infos

# 42

1203.37120

0.00000

B3G

Infos

# 43

1215.06650

2.53730

B2U

Infos

# 44

1240.77540

19.83470

B2U

Infos

# 45

1250.40940

0.00000

B3G

Infos

# 46

1265.43320

77.41440

B1U

Infos

# 47

1272.74360

0.00000

AG

Infos

# 48

1376.87200

0.00000

AG

Infos

# 49

1390.53070

0.00000

B3G

Infos

# 50

1400.41080

135.30740

B2U

Infos

# 51

1443.78820

0.00000

B3G

Infos

# 52

1445.87830

0.00000

AG

Infos

# 53

1458.20090

22.81070

B2U

Infos

# 54

1470.13600

24.01930

B2U

Infos

# 55

1471.90110

24.18360

B1U

Infos

# 56

1523.13090

0.00000

B3G

Infos

# 57

1528.22490

4.02570

B1U

Infos

# 58

1566.72840

0.00000

AG

Infos

# 59

1590.21780

165.39600

B2U

Infos

# 60

1595.17320

27.71930

B1U

Infos

# 61

1609.85110

0.00000

B3G

Infos

# 62

1671.51930

0.00000

AG

Infos

# 63

3205.06740

0.02380

B1U

Infos

# 64

3205.88610

0.00000

B3G

Infos

# 65

3206.22150

0.00000

AG

Infos

# 66

3206.83780

0.66150

B1U

Infos

# 67

3210.13830

0.29710

B2U

Infos

# 68

3210.30150

0.00000

B3G

Infos

# 69

3219.84500

0.83570

B2U

Infos

# 70

3219.99740

0.00000

AG

Infos

# 71

3231.08330

0.05900

B1U

Infos

# 72

3231.28580

0.00000

AG

Infos