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

using model chemistry: MP2/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 MP2/aug-cc-pVQZ
 hartrees
Energy at 0K-958.697766
Energy at 298.15K-958.700295
HF Energy-958.088947
Nuclear repulsion energy135.060171
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/aug-cc-pVQZ
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 3154 2995 4.37 100.53 0.04 0.08
2 A1 1486 1411 0.12 6.20 0.67 0.80
3 A1 744 707 10.58 15.89 0.06 0.11
4 A1 290 275 0.44 3.28 0.39 0.56
5 A2 1195 1135 0.00 1.69 0.75 0.86
6 B1 3238 3075 0.86 44.67 0.75 0.86
7 B1 919 873 1.20 0.35 0.75 0.86
8 B2 1302 1237 37.33 0.01 0.75 0.86
9 B2 798 758 121.35 3.39 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6562.7 cm-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 6232.6 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/aug-cc-pVQZ
ABC
1.08006 0.11136 0.10294

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.766
H2 -0.895 0.000 1.373
H3 0.895 0.000 1.373
Cl4 0.000 1.463 -0.216
Cl5 0.000 -1.463 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08171.08171.76241.7624
H21.08171.79022.33862.3386
H31.08171.79022.33862.3386
Cl41.76242.33862.33862.9267
Cl51.76242.33862.33862.9267

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 111.691 H2 C1 Cl4 108.234
H2 C1 Cl5 108.234 H3 C1 Cl4 108.234
H3 C1 Cl5 108.234 Cl4 C1 Cl5 112.259
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability