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All results from a given calculation for CH2Cl2 (Methylene chloride)

using model chemistry: CISD/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CISD/6-311+G(3df,2p)
 hartrees
Energy at 0K-958.572334
Energy at 298.15K 
HF Energy-958.064131
Nuclear repulsion energy135.297191
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 CISD/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at CISD/6-311+G(3df,2p)
ABC
1.09409 0.11142 0.10309

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.888 0.000 1.368
H3 0.888 0.000 1.368
Cl4 0.000 1.463 -0.215
Cl5 0.000 -1.463 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.07621.07621.75821.7582
H21.07621.77692.33112.3311
H31.07621.77692.33112.3311
Cl41.75822.33112.33112.9261
Cl51.75822.33112.33112.9261

picture of Methylene chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 H3 111.284 H2 C1 Cl4 108.240
H2 C1 Cl5 108.240 H3 C1 Cl4 108.240
H3 C1 Cl5 108.240 Cl4 C1 Cl5 112.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability