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

using model chemistry: G2

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at G2
 hartrees
Energy at 0K-958.698916
Energy at 298.15K-958.694390
HF Energy-957.985177
Nuclear repulsion energy134.573669
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 HF/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 3337 3144 12.24 92.90 0.11 0.20
2 A1 1619 1525 0.57 12.92 0.75 0.86
3 A1 775 730 21.50 19.97 0.12 0.22
4 A1 312 294 0.86 6.19 0.55 0.71
5 A2 1315 1239 0.00 12.30 0.75 0.86
6 B1 3420 3222 0.44 63.92 0.75 0.86
7 B1 995 938 0.85 3.27 0.75 0.86
8 B2 1450 1367 73.46 1.92 0.75 0.86
9 B2 843 794 154.94 12.42 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 7033.0 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 6626.5 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 111.127 H2 C1 Cl4 108.225
H2 C1 Cl5 108.225 H3 C1 Cl4 108.225
H3 C1 Cl5 108.225 Cl4 C1 Cl5 112.845
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability