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

using model chemistry: MP2/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/3-21G*
 hartrees
Energy at 0K-953.964449
Energy at 298.15K-953.966934
HF Energy-953.605850
Nuclear repulsion energy132.729772
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 MP2/3-21G*
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 3181 3026 4.35 77.73 0.10 0.19
2 A1 1557 1481 0.05 15.69 0.74 0.85
3 A1 695 661 14.24 12.86 0.11 0.21
4 A1 289 275 0.65 6.94 0.55 0.71
5 A2 1247 1187 0.00 15.57 0.75 0.86
6 B1 3258 3100 0.00 52.81 0.75 0.86
7 B1 942 896 2.35 3.71 0.75 0.86
8 B2 1366 1300 34.94 5.36 0.75 0.86
9 B2 720 685 120.86 6.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6627.8 cm-1
Scaled (by 0.9513) Zero Point Vibrational Energy (zpe) 6305.0 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 MP2/3-21G*
ABC
1.04116 0.10750 0.09931

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.784
H2 -0.899 0.000 1.393
H3 0.899 0.000 1.393
Cl4 0.000 1.490 -0.220
Cl5 0.000 -1.490 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08571.08571.79661.7966
H21.08571.79862.37252.3725
H31.08571.79862.37252.3725
Cl41.79662.37252.37252.9792
Cl51.79662.37252.37252.9792

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 111.842 H2 C1 Cl4 108.257
H2 C1 Cl5 108.257 H3 C1 Cl4 108.257
H3 C1 Cl5 108.257 Cl4 C1 Cl5 112.014
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability