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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-598.563340
Energy at 298.15K-598.566047
HF Energy-597.998844
Nuclear repulsion energy101.428712
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 MP2=FULL/6-311G*
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' 3154 2987 29.46      
2 A' 1544 1463 0.14      
3 A' 1450 1373 55.48      
4 A' 1119 1060 169.24      
5 A' 797 755 92.40      
6 A' 399 378 1.59      
7 A" 3240 3069 13.98      
8 A" 1305 1236 4.31      
9 A" 1053 997 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 7029.8 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 6657.9 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 MP2=FULL/6-311G*
ABC
1.41297 0.18981 0.17298

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.801 0.000
F2 1.360 0.748 0.000
Cl3 -0.681 -0.832 0.000
H4 -0.333 1.306 0.903
H5 -0.333 1.306 -0.903

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.36121.76931.08711.0871
F21.36122.58171.99841.9984
Cl31.76932.58172.34692.3469
H41.08711.99842.34691.8065
H51.08711.99842.34691.8065

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.437 F2 C1 H4 108.907
F2 C1 H5 108.907 Cl3 C1 H4 108.110
Cl3 C1 H5 108.110 H4 C1 H5 112.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability