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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Azulene- (C10H8-)
Molecular Formula
C10H8-
Mass
128.062600 u.
InChIKey
RHFTXCPYRFKXAB-UHFFFAOYSA-N
InChI
1S/C10H8/c1-2-5-9-7-4-8-10(9)6-3-1/h1-8H/q-1
Related Molecules
Electronic States :

Task: FREQUENCIES C10H8-/-1 DFT+D/B3LYP/D95V**

Energy
(eV)
-385.934286

Description
D0

Multiplicity
2

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
D95V**

Rotational Constants
(cm-1)

a
0.094059 b
0.040820 c
0.028466

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

Hydrogen(H, 1, 1)

D95V**

12

Hydrogen(H, 1, 1)

D95V**

13

Hydrogen(H, 1, 1)

D95V**

14

Hydrogen(H, 1, 1)

D95V**

15

Hydrogen(H, 1, 1)

D95V**

16

Hydrogen(H, 1, 1)

D95V**

17

Hydrogen(H, 1, 1)

D95V**

18

Hydrogen(H, 1, 1)

D95V**