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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-598.401287
Energy at 298.15K 
HF Energy-597.939443
Nuclear repulsion energy101.357711
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 MP3/6-31+G**
Rotational Constants (cm-1) from geometry optimized at MP3/6-31+G**
ABC
1.39980 0.19005 0.17291

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.804 0.000
F2 1.360 0.754 0.000
Cl3 -0.679 -0.837 0.000
H4 -0.348 1.306 0.897
H5 -0.348 1.306 -0.897

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36051.77531.08541.0854
F21.36052.58572.00612.0061
Cl31.77532.58572.34652.3465
H41.08542.00612.34651.7942
H51.08542.00612.34651.7942

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.393 F2 C1 H4 109.690
F2 C1 H5 109.690 Cl3 C1 H4 107.775
Cl3 C1 H5 107.775 H4 C1 H5 111.485
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability