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All results from a given calculation for CH2CCl2 (Ethene, 1,1-dichloro-)

using model chemistry: MP2/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/cc-pV(T+d)Z
 hartrees
Energy at 0K-996.633512
Energy at 298.15K 
Nuclear repulsion energy190.633822
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 MP2/cc-pV(T+d)Z
Rotational Constants (cm-1) from geometry optimized at MP2/cc-pV(T+d)Z
ABC
0.25051 0.11377 0.07824

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pV(T+d)Z

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 1.745
C2 0.000 0.000 0.413
H3 0.000 0.935 2.282
H4 0.000 -0.935 2.282
Cl5 0.000 1.447 -0.515
Cl6 0.000 -1.447 -0.515

Atom - Atom Distances (Å)
  C1 C2 H3 H4 Cl5 Cl6
C11.33181.07781.07782.68322.6832
C21.33182.08942.08941.71881.7188
H31.07782.08941.86932.84303.6731
H41.07782.08941.86933.67312.8430
Cl52.68321.71882.84303.67312.8937
Cl62.68321.71883.67312.84302.8937

picture of Ethene, 1,1-dichloro- state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl5 122.670 C1 C2 Cl6 122.670
C2 C1 H3 119.872 C2 C1 H4 119.872
H3 C1 H4 120.256 Cl5 C2 Cl6 114.660
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability