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

using model chemistry: MP4/cc-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 MP4/cc-pVTZ
 hartrees
Energy at 0K-958.694917
Energy at 298.15K-958.697416
HF Energy-958.077446
Nuclear repulsion energy133.873341
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/cc-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 3121 3025        
2 A1 1471 1426        
3 A1 721 698        
4 A1 283 274        
5 A2 1177 1141        
6 B1 3200 3101        
7 B1 905 877        
8 B2 1289 1250        
9 B2 775 751        

Unscaled Zero Point Vibrational Energy (zpe) 6470.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 6271.5 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/cc-pVTZ
ABC
1.07136 0.10904 0.10090

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.770
H2 -0.898 0.000 1.378
H3 0.898 0.000 1.378
Cl4 0.000 1.479 -0.217
Cl5 0.000 -1.479 -0.217

Atom - Atom Distances (Å)
  C1 H2 H3 Cl4 Cl5
C11.08441.08441.77781.7778
H21.08441.79542.35322.3532
H31.08441.79542.35322.3532
Cl41.77782.35322.35322.9579
Cl51.77782.35322.35322.9579

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 111.744 H2 C1 Cl4 108.142
H2 C1 Cl5 108.142 H3 C1 Cl4 108.142
H3 C1 Cl5 108.142 Cl4 C1 Cl5 112.582
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability