Loading...
Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzo[a]anthracene- (C18H12-)
Molecular Formula
C18H12-
Mass
228.093900 u.
InChIKey
HATHPVSHTRBMIY-UHFFFAOYSA-N
InChI
1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H/q-1
Related Molecules
Electronic States :

Task: FREQUENCIES C18H12-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-693.344236

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
no

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.038835 b
0.008417 c
0.006918

Vibration Analisys

Harmonic: link
Anharmonic: None

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

D95V**

2

Carbon(C, 6, 12)

D95V**

3

Carbon(C, 6, 12)

D95V**

4

Carbon(C, 6, 12)

D95V**

5

Carbon(C, 6, 12)

D95V**

6

Carbon(C, 6, 12)

D95V**

7

Carbon(C, 6, 12)

D95V**

8

Carbon(C, 6, 12)

D95V**

9

Carbon(C, 6, 12)

D95V**

10

Carbon(C, 6, 12)

D95V**

11

Carbon(C, 6, 12)

D95V**

12

Carbon(C, 6, 12)

D95V**

13

Carbon(C, 6, 12)

D95V**

14

Carbon(C, 6, 12)

D95V**

15

Carbon(C, 6, 12)

D95V**

16

Carbon(C, 6, 12)

D95V**

17

Carbon(C, 6, 12)

D95V**

18

Carbon(C, 6, 12)

D95V**

19

Hydrogen(H, 1, 1)

D95V**

20

Hydrogen(H, 1, 1)

D95V**

21

Hydrogen(H, 1, 1)

D95V**

22

Hydrogen(H, 1, 1)

D95V**

23

Hydrogen(H, 1, 1)

D95V**

24

Hydrogen(H, 1, 1)

D95V**

25

Hydrogen(H, 1, 1)

D95V**

26

Hydrogen(H, 1, 1)

D95V**

27

Hydrogen(H, 1, 1)

D95V**

28

Hydrogen(H, 1, 1)

D95V**

29

Hydrogen(H, 1, 1)

D95V**

30

Hydrogen(H, 1, 1)

D95V**