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Jmol: an open-source Java viewer for chemical structures in 3D. http://www.jmol.org/
Benzene (C6H6)
Molecular Formula
C6H6
Mass
78.046950 u.
InChIKey
UHOVQNZJYSORNB-UHFFFAOYSA-N
InChI
1S/C6H6/c1-2-4-6-5-3-1/h1-6H
Related Molecules
Electronic States :

Task: FREQUENCIES C6H6/0 DFT+D/B3LYP

Energy
(eV)
-232.339373

Description
S0

Multiplicity
1

Symmetry
-

Is Minimum
yes

Theory Level
DFT
B3LYP

Basis Sets
CUSTOM

Rotational Constants
(cm-1)

a
0.191113 b
0.191108 c
0.095555

Dipole Moments
(Debye)

mu_x
0.000000 mu_y
0.000000 mu_z
0.000000

Vibration Analisys

Harmonic: link
Anharmonic: None

#

Atom

Basis Sets

1

Carbon(C, 6, 12)

CUSTOM

2

Carbon(C, 6, 12)

CUSTOM

3

Carbon(C, 6, 12)

CUSTOM

4

Carbon(C, 6, 12)

CUSTOM

5

Carbon(C, 6, 12)

CUSTOM

6

Carbon(C, 6, 12)

CUSTOM

7

Hydrogen(H, 1, 1)

CUSTOM

8

Hydrogen(H, 1, 1)

CUSTOM

9

Hydrogen(H, 1, 1)

CUSTOM

10

Hydrogen(H, 1, 1)

CUSTOM

11

Hydrogen(H, 1, 1)

CUSTOM

12

Hydrogen(H, 1, 1)

CUSTOM