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

using model chemistry: CCSD(T)=FULL/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(T)=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-958.916927
Energy at 298.15K 
HF Energy-958.088981
Nuclear repulsion energy134.740455
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(T)=FULL/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)=FULL/aug-cc-pVQZ
ABC
1.07955 0.11066 0.10233

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/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 1.374
H3 0.894 0.000 1.374
Cl4 0.000 1.468 -0.216
Cl5 0.000 -1.468 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08081.08081.76661.7666
H21.08081.78852.34142.3414
H31.08081.78852.34142.3414
Cl41.76662.34142.34142.9361
Cl51.76662.34142.34142.9361

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 111.661 H2 C1 Cl4 108.205
H2 C1 Cl5 108.205 H3 C1 Cl4 108.205
H3 C1 Cl5 108.205 Cl4 C1 Cl5 112.404
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability