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

using model chemistry: MP2=FULL/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=FULL/3-21G*
 hartrees
Energy at 0K-953.989749
Energy at 298.15K-953.992233
HF Energy-953.605860
Nuclear repulsion energy132.754058
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/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 3016 4.31 77.70 0.10 0.19
2 A1 1557 1476 0.05 15.68 0.74 0.85
3 A1 695 659 14.17 12.85 0.11 0.21
4 A1 289 274 0.64 6.94 0.55 0.71
5 A2 1246 1182 0.00 15.58 0.75 0.86
6 B1 3259 3089 0.00 52.78 0.75 0.86
7 B1 941 892 2.38 3.72 0.75 0.86
8 B2 1366 1294 34.85 5.36 0.75 0.86
9 B2 720 683 120.49 6.44 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 6626.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 6282.1 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/3-21G*
ABC
1.04049 0.10757 0.09937

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.785
H2 -0.899 0.000 1.393
H3 0.899 0.000 1.393
Cl4 0.000 1.489 -0.220
Cl5 0.000 -1.489 -0.220

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08561.08561.79651.7965
H21.08561.79852.37242.3724
H31.08561.79852.37242.3724
Cl41.79652.37242.37242.9782
Cl51.79652.37242.37242.9782

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 111.854 H2 C1 Cl4 108.264
H2 C1 Cl5 108.264 H3 C1 Cl4 108.264
H3 C1 Cl5 108.264 Cl4 C1 Cl5 111.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability