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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-958.406702
Energy at 298.15K-958.409253
HF Energy-957.984942
Nuclear repulsion energy134.133544
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 MP3/6-31G*
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 3202 3005 8.29      
2 A1 1530 1436 0.01      
3 A1 751 705 13.60      
4 A1 299 281 0.73      
5 A2 1245 1169 0.00      
6 B1 3278 3076 0.43      
7 B1 949 890 1.74      
8 B2 1377 1293 49.72      
9 B2 818 768 113.23      

Unscaled Zero Point Vibrational Energy (zpe) 6724.3 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 6311.4 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 MP3/6-31G*
ABC
1.08215 0.10932 0.10122

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.763
H2 -0.895 0.000 1.379
H3 0.895 0.000 1.379
Cl4 0.000 1.477 -0.216
Cl5 0.000 -1.477 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08631.08631.77211.7721
H21.08631.78952.35092.3509
H31.08631.78952.35092.3509
Cl41.77212.35092.35092.9542
Cl51.77212.35092.35092.9542

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 110.908 H2 C1 Cl4 108.258
H2 C1 Cl5 108.258 H3 C1 Cl4 108.258
H3 C1 Cl5 108.258 Cl4 C1 Cl5 112.924
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability