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

using model chemistry: MP2=FULL/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=FULL/6-31G*
 hartrees
Energy at 0K-958.400719
Energy at 298.15K-958.403274
HF Energy-957.984945
Nuclear repulsion energy134.430362
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=FULL/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 3194 3009 8.14 84.93 0.10 0.19
2 A1 1530 1442 0.04 13.36 0.74 0.85
3 A1 754 710 13.60 11.56 0.11 0.20
4 A1 301 283 0.66 6.11 0.56 0.72
5 A2 1247 1175 0.00 13.56 0.75 0.86
6 B1 3275 3086 0.21 57.29 0.75 0.86
7 B1 952 897 1.97 3.57 0.75 0.86
8 B2 1377 1298 50.64 5.69 0.75 0.86
9 B2 817 769 121.71 5.54 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6722.9 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6334.3 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=FULL/6-31G*
ABC
1.08773 0.10980 0.10168

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.760
H2 -0.895 0.000 1.377
H3 0.895 0.000 1.377
Cl4 0.000 1.474 -0.215
Cl5 0.000 -1.474 -0.215

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08691.08691.76751.7675
H21.08691.78982.34712.3471
H31.08691.78982.34712.3471
Cl41.76752.34712.34712.9476
Cl51.76752.34712.34712.9476

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 110.843 H2 C1 Cl4 108.257
H2 C1 Cl5 108.257 H3 C1 Cl4 108.257
H3 C1 Cl5 108.257 Cl4 C1 Cl5 112.991
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability