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Pyrene++ (C16H10++)
Electronic States :

Energy
(eV)

-615.22495

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**


Rotational Constants
(cm-1)

a
0.03400
b
0.01820
c
0.01185

Vibration Analisys

Harmonic: link
Anharmonic: None

Vibration Analysis Harmonic :

#

Frequency
(cm-1)

IR Intesity
(km/mol)

Symmetry

More...

# 1

103.45820

2.80850

B3U

Infos

# 2

142.54650

0.00000

AU

Infos

# 3

192.48710

18.88960

B3U

Infos

# 4

241.06630

0.00000

B2G

Infos

# 5

241.30480

0.00000

B1G

Infos

# 6

345.54820

0.57930

B2U

Infos

# 7

395.90410

0.00000

AU

Infos

# 8

412.37430

0.00000

AG

Infos

# 9

420.53140

8.44740

B3U

Infos

# 10

442.27320

0.00000

B2G

Infos

# 11

450.33020

0.00000

B3G

Infos

# 12

493.87550

0.00000

B3G

Infos

# 13

497.10790

5.89170

B1U

Infos

# 14

502.93350

0.00000

B2G

Infos

# 15

522.62540

4.21410

B2U

Infos

# 16

536.99560

0.00000

B1G

Infos

# 17

606.72500

0.00000

AG

Infos

# 18

665.53570

0.00000

AU

Infos

# 19

680.05760

35.82690

B1U

Infos

# 20

682.66110

46.02580

B3U

Infos

# 21

728.28270

0.00000

B3G

Infos

# 22

762.07820

0.00000

B2G

Infos

# 23

807.27770

0.00000

AG

Infos

# 24

812.19620

2.37480

B3U

Infos

# 25

824.74670

22.19100

B1U

Infos

# 26

845.42540

0.00000

B2G

Infos

# 27

869.81900

0.00000

B1G

Infos

# 28

904.42950

98.23720

B3U

Infos

# 29

988.35040

0.00000

AU

Infos

# 30

996.97350

45.95570

B2U

Infos

# 31

999.43720

90.92660

B1U

Infos

# 32

1003.48590

0.00000

B2G

Infos

# 33

1007.56930

0.00000

B1G

Infos

# 34

1029.88040

0.00000

AU

Infos

# 35

1036.37470

0.10990

B3U

Infos

# 36

1037.63290

0.00000

B2G

Infos

# 37

1096.50880

0.00000

AG

Infos

# 38

1126.69460

27.54270

B1U

Infos

# 39

1140.65220

33.06850

B2U

Infos

# 40

1154.41930

0.00000

B3G

Infos

# 41

1155.36200

0.00000

AG

Infos

# 42

1214.57080

0.00000

B3G

Infos

# 43

1222.79130

0.59510

B2U

Infos

# 44

1227.36740

0.00000

B3G

Infos

# 45

1250.77060

48.76160

B2U

Infos

# 46

1255.19180

0.00000

AG

Infos

# 47

1268.50740

228.25560

B1U

Infos

# 48

1374.33680

0.00000

B3G

Infos

# 49

1391.58440

0.00000

AG

Infos

# 50

1394.11260

236.59860

B2U

Infos

# 51

1436.41230

0.00000

AG

Infos

# 52

1451.93750

0.00000

B3G

Infos

# 53

1457.50230

92.37220

B2U

Infos

# 54

1473.42830

61.39420

B1U

Infos

# 55

1496.42160

15.28610

B2U

Infos

# 56

1524.87060

0.00000

B3G

Infos

# 57

1540.53140

42.21410

B1U

Infos

# 58

1553.05780

0.00000

AG

Infos

# 59

1576.79060

333.30240

B2U

Infos

# 60

1602.01110

149.12110

B1U

Infos

# 61

1616.43990

0.00000

B3G

Infos

# 62

1669.95830

0.00000

AG

Infos

# 63

3206.44370

4.07210

B1U

Infos

# 64

3206.68380

0.00000

AG

Infos

# 65

3208.17140

0.00000

B3G

Infos

# 66

3208.58070

13.36300

B2U

Infos

# 67

3213.54250

6.26780

B1U

Infos

# 68

3213.86580

0.00000

B3G

Infos

# 69

3222.62960

32.92090

B2U

Infos

# 70

3222.89810

0.00000

AG

Infos

# 71

3235.92470

44.54360

B1U

Infos

# 72

3236.11330

0.00000

AG

Infos