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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-958.375997
Energy at 298.15K-958.378551
HF Energy-957.984932
Nuclear repulsion energy134.319617
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 MP2/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3193 3011 8.17 85.04 0.10 0.19
2 A1 1530 1443 0.05 13.33 0.74 0.85
3 A1 753 710 13.78 11.65 0.11 0.20
4 A1 300 283 0.66 6.14 0.56 0.72
5 A2 1246 1175 0.00 13.55 0.75 0.86
6 B1 3275 3089 0.22 57.32 0.75 0.86
7 B1 952 898 1.91 3.58 0.75 0.86
8 B2 1377 1299 51.21 5.64 0.75 0.86
9 B2 816 770 122.51 5.60 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6721.2 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 6338.1 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/6-31G*
ABC
1.08625 0.10961 0.10150

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.761
H2 -0.895 0.000 1.378
H3 0.895 0.000 1.378
Cl4 0.000 1.475 -0.215
Cl5 0.000 -1.475 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08711.08711.76901.7690
H21.08711.79072.34852.3485
H31.08711.79072.34852.3485
Cl41.76902.34852.34852.9502
Cl51.76902.34852.34852.9502

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 110.894 H2 C1 Cl4 108.244
H2 C1 Cl5 108.244 H3 C1 Cl4 108.244
H3 C1 Cl5 108.244 Cl4 C1 Cl5 112.993
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability