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All results from a given calculation for CH2FCl (fluorochloromethane)

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-598.402717
Energy at 298.15K-598.405391
HF Energy-597.935296
Nuclear repulsion energy100.762444
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' 3120 2979        
2 A' 1547 1477        
3 A' 1426 1362        
4 A' 1109 1059        
5 A' 782 746        
6 A' 385 367        
7 A" 3198 3053        
8 A" 1272 1215        
9 A" 1044 997        

Unscaled Zero Point Vibrational Energy (zpe) 6940.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 6627.1 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
1.38074 0.18798 0.17101

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 0.000 0.807 0.000
F2 1.374 0.743 0.000
Cl3 -0.688 -0.833 0.000
H4 -0.335 1.318 0.906
H5 -0.335 1.318 -0.906

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.37531.77891.09291.0929
F21.37532.59502.01782.0178
Cl31.77892.59502.36122.3612
H41.09292.01782.36121.8126
H51.09292.01782.36121.8126

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.057 F2 C1 H4 109.137
F2 C1 H5 109.137 Cl3 C1 H4 108.226
Cl3 C1 H5 108.226 H4 C1 H5 112.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability