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All results from a given calculation for CHCl2CHCl2 (Ethane, 1,1,2,2-tetrachloro-)

using model chemistry: AM1

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at AM1
 hartrees
Energy at 0K 
Energy at 298.15K-0.063009
HF Energy-0.063009
Nuclear repulsion energy179.803974
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at AM1
Rotational Constants (cm-1) from geometry optimized at AM1
See section I.F.4 to change rotational constant units
Geometric Data calculated at AM1 Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.265 0.716 0.000
C2 0.265 -0.716 0.000
H3 -1.384 0.740 0.000
H4 1.384 -0.740 0.000
Cl5 0.265 1.566 1.439
Cl6 0.265 1.566 -1.439
Cl7 -0.265 -1.566 1.439
Cl8 -0.265 -1.566 -1.439

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6 Cl7 Cl8
C11.52641.11942.19951.75341.75342.69772.6977
C21.52642.19951.11942.69772.69771.75341.7534
H31.11942.19953.13872.33952.33952.93932.9393
H42.19951.11943.13872.93932.93932.33952.3395
Cl51.75342.69772.33952.93932.87733.17734.2865
Cl61.75342.69772.33952.93932.87734.28653.1773
Cl72.69771.75342.93932.33953.17734.28652.8773
Cl82.69771.75342.93932.33954.28653.17732.8773

picture of Ethane, 1,1,2,2-tetrachloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 111.545 C1 C2 Cl7 110.487
C1 C2 Cl8 110.487 C2 C1 H3 111.545
C2 C1 Cl5 110.487 C2 C1 Cl6 110.487
H3 C1 Cl5 106.971 H3 C1 Cl6 106.971
H4 C2 Cl7 106.971 H4 C2 Cl8 106.971
Cl5 C1 Cl6 110.268 Cl7 C2 Cl8 110.268
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability