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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: MP4/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4/6-31G*
 hartrees
Energy at 0K-697.434740
Energy at 298.15K-697.436970
HF Energy-696.794422
Nuclear repulsion energy166.913494
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 MP4/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3176 3033        
2 A' 1382 1320        
3 A' 1137 1085        
4 A' 834 797        
5 A' 587 560        
6 A' 411 392        
7 A" 1407 1343        
8 A" 1176 1123        
9 A" 366 349        

Unscaled Zero Point Vibrational Energy (zpe) 5237.8 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 5001.1 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 MP4/6-31G*
ABC
0.33456 0.16012 0.11533

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.567 -0.083 0.000
H2 -1.455 0.553 0.000
Cl3 0.886 0.926 0.000
F4 -0.567 -0.878 1.096
F5 -0.567 -0.878 -1.096

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.09201.76921.35381.3538
H21.09202.37062.00892.0089
Cl31.76922.37062.56252.5625
F41.35382.00892.56252.1919
F51.35382.00892.56252.1919

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.615 H2 C1 F4 109.988
H2 C1 Cl5 109.988 F3 C1 F4 109.560
F3 C1 Cl5 109.560 F4 C1 Cl5 108.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability