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

using model chemistry: MP4/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/6-311+G(3df,2p)
 hartrees
Energy at 0K-958.678389
Energy at 298.15K-958.680904
HF Energy-958.063862
Nuclear repulsion energy134.311323
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 MP4/6-311+G(3df,2p)
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 3115 2940        
2 A1 1484 1400        
3 A1 728 687        
4 A1 289 273        
5 A2 1191 1124        
6 B1 3192 3012        
7 B1 912 861        
8 B2 1303 1230        
9 B2 783 739        

Unscaled Zero Point Vibrational Energy (zpe) 6498.0 cm-1
Scaled (by 0.9438) Zero Point Vibrational Energy (zpe) 6132.8 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 MP4/6-311+G(3df,2p)
ABC
1.07523 0.10989 0.10165

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.767
H2 -0.898 0.000 1.378
H3 0.898 0.000 1.378
Cl4 0.000 1.473 -0.216
Cl5 0.000 -1.473 -0.216

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08571.08571.77151.7715
H21.08571.79532.34922.3492
H31.08571.79532.34922.3492
Cl41.77152.34922.34922.9464
Cl51.77152.34922.34922.9464

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 111.547 H2 C1 Cl4 108.203
H2 C1 Cl5 108.203 H3 C1 Cl4 108.203
H3 C1 Cl5 108.203 Cl4 C1 Cl5 112.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability