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

using model chemistry: MP3/Sadlej_pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/Sadlej_pVTZ
 hartrees
Energy at 0K-958.526449
Energy at 298.15K 
HF Energy-958.049444
Nuclear repulsion energy132.944628
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 MP3/Sadlej_pVTZ
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 3138 3138 4.76      
2 A1 1456 1456 0.01      
3 A1 728 728 11.88      
4 A1 286 286 0.55      
5 A2 1181 1181 0.00      
6 B1 3229 3229 0.33      
7 B1 900 900 0.70      
8 B2 1287 1287 44.22      
9 B2 792 792 120.72      

Unscaled Zero Point Vibrational Energy (zpe) 6498.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6498.2 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 MP3/Sadlej_pVTZ
ABC
1.04868 0.10782 0.09970

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Sadlej_pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.778
H2 -0.910 0.000 1.391
H3 0.910 0.000 1.391
Cl4 0.000 1.487 -0.219
Cl5 0.000 -1.487 -0.219

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.09691.09691.79071.7907
H21.09691.82022.37312.3731
H31.09691.82022.37312.3731
Cl41.79072.37312.37312.9744
Cl51.79072.37312.37312.9744

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 112.132 H2 C1 Cl4 108.117
H2 C1 Cl5 108.117 H3 C1 Cl4 108.117
H3 C1 Cl5 108.117 Cl4 C1 Cl5 112.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability