Benzene
- Energies
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Kimball Gamess/6-31g Gamess/Sto-3g
Sto-3g/opt
Nucleus-Nucleus
Vnn : 200.7545
200.754628 200.754628 205.018026
Electron-Electron
Vee : 269.4826
276.384687 277.864247 282.188167
Nucleus-Electron
Vne : -928.7216 -938.153579
-932.294879 -942.998812
Electron
potential Vel : -659.239
-661.768892 -654.430632 -660.810645
Electronic
energy Eel : -430.0059
-431.374222 -428.637960 -432.913568
potential
energy V
: -458.4845 -461.014264 -453.676005
-455.791930
kinetic
energy T
: 229.2331 230.394669 225.792672
227.896387
total energy Etot : -229.2514 -230.619594 -227.883332 -227.895543
Virial ratio -V/T : 2.00008 2.000976 2.009259 1.9999963
Benzene - Interatomic Distances and Angles from Kimball
CC
: 1.419736 Å
same same
1.3836 Å
CH
: 1.073511 Å
1.0796 Å
CCC
: 120. deg
Benzene
- Cartesian Coordinates from Kimball
used by Gamess
C
0.529177 0.9165615 -1.071527E-11
C
1.239045 -0.3129663 -1.071527E-11
C
0.529177 -1.542494 -1.132554E-12
C
-0.8905593 -1.542494 8.450162E-12
C
-1.600428 -0.3129663 1.803288E-11
C
-0.8905593 0.9165615 1.803288E-11
H
1.065932 1.846249 -1.071527E-11
H
2.312556 -0.3129663 -1.796109E-11
H
1.065932 -2.472182 -1.132554E-12
H
-1.427315 -2.472182 8.450162E-12
H
-2.673938 -0.3129663 2.527869E-11
H
-1.427315 1.846249 2.527869E-11
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