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

using model chemistry: CCSD/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/aug-cc-pVQZ
 hartrees
Energy at 0K-958.730891
Energy at 298.15K 
HF Energy-958.088972
Nuclear repulsion energy134.750964
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 CCSD/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
1.07828 0.11074 0.10239

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.894 0.000 1.375
H3 0.894 0.000 1.375
Cl4 0.000 1.468 -0.216
Cl5 0.000 -1.468 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08121.08121.76651.7665
H21.08121.78872.34192.3419
H31.08121.78872.34192.3419
Cl41.76652.34192.34192.9351
Cl51.76652.34192.34192.9351

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 111.617 H2 C1 Cl4 108.229
H2 C1 Cl5 108.229 H3 C1 Cl4 108.229
H3 C1 Cl5 108.229 Cl4 C1 Cl5 112.353
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability