Charge: 1
Inchi:1S/C12H8/c1-2-6-10-9(5-1)11-7-3-4-8-12(10)11/h1-8H/q+1
Electronic States
Energy
(eV)
-461.411091
Description
D0
Multiplicity
2
Is Minimum
yes
Symmetry Group
D2h
Symmetry Elements
E
C2(z)
C2(y)
C2(x)
i
sigmah(xy)
sigmah(xz)
sigmah(yz)
Rotational Constants
(cm-1)
0.092185 b
(cm-1)
0.022321 c
(cm-1)
0.017970
Dipole Moments
mu_x(Debye)
0.000000 mu_y
(Debye)
0.000000 mu_z
(Debye)
0.000000
Vibration Analisys
Harmonic:
link
Anharmonic:
None
#
Atom
Basis Sets
1
Carbon(C, 6, 12)
4-31g
2
Carbon(C, 6, 12)
4-31g
3
Carbon(C, 6, 12)
4-31g
4
Carbon(C, 6, 12)
4-31g
5
Carbon(C, 6, 12)
4-31g
6
Carbon(C, 6, 12)
4-31g
7
Carbon(C, 6, 12)
4-31g
8
Carbon(C, 6, 12)
4-31g
9
Carbon(C, 6, 12)
4-31g
10
Carbon(C, 6, 12)
4-31g
11
Carbon(C, 6, 12)
4-31g
12
Carbon(C, 6, 12)
4-31g
13
Hydrogen(H, 1, 1)
4-31g
14
Hydrogen(H, 1, 1)
4-31g
15
Hydrogen(H, 1, 1)
4-31g
16
Hydrogen(H, 1, 1)
4-31g
17
Hydrogen(H, 1, 1)
4-31g
18
Hydrogen(H, 1, 1)
4-31g
19
Hydrogen(H, 1, 1)
4-31g
20
Hydrogen(H, 1, 1)
4-31g