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

using model chemistry: MP2/CEP-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/CEP-31G*
 hartrees
Energy at 0K-36.406340
Energy at 298.15K-36.408863
HF Energy-36.018366
Nuclear repulsion energy35.678841
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/CEP-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 3171 3010 22.10 109.92 0.08 0.15
2 A1 1495 1419 0.50 12.81 0.71 0.83
3 A1 743 705 16.75 14.06 0.12 0.22
4 A1 290 275 0.65 8.73 0.59 0.74
5 A2 1205 1144 0.00 12.61 0.75 0.86
6 B1 3269 3103 3.98 55.37 0.75 0.86
7 B1 931 884 1.55 3.41 0.75 0.86
8 B2 1341 1273 66.27 4.14 0.75 0.86
9 B2 808 767 137.35 8.79 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6625.6 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 6290.4 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/CEP-31G*
ABC
1.06140 0.10752 0.09955

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.772
H2 -0.909 0.000 1.387
H3 0.909 0.000 1.387
Cl4 0.000 1.489 -0.218
Cl5 0.000 -1.489 -0.218

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09761.09761.78801.7880
H21.09761.81812.37032.3703
H31.09761.81812.37032.3703
Cl41.78802.37032.37032.9785
Cl51.78802.37032.37032.9785

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 111.835 H2 C1 Cl4 108.065
H2 C1 Cl5 108.065 H3 C1 Cl4 108.065
H3 C1 Cl5 108.065 Cl4 C1 Cl5 112.805
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability