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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CID/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 CID/6-311G*
 hartrees
Energy at 0K-598.447284
Energy at 298.15K-598.450019
Nuclear repulsion energy101.839777
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 CID/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' 3206 2979 30.05      
2 A' 1578 1466 0.33      
3 A' 1478 1373 62.05      
4 A' 1171 1088 182.04      
5 A' 813 756 93.52      
6 A' 408 379 1.89      
7 A" 3285 3052 15.64      
8 A" 1336 1242 5.15      
9 A" 1071 995 0.51      

Unscaled Zero Point Vibrational Energy (zpe) 7172.8 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 6664.2 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 CID/6-311G*
ABC
1.42349 0.19139 0.17439

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.801 0.000
F2 1.349 0.750 0.000
Cl3 -0.675 -0.833 0.000
H4 -0.334 1.304 0.899
H5 -0.334 1.304 -0.899

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.35011.76771.08321.0832
F21.35012.56931.98741.9874
Cl31.76772.56932.34362.3436
H41.08321.98742.34361.7977
H51.08321.98742.34361.7977

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 110.269 F2 C1 H4 109.026
F2 C1 H5 109.026 Cl3 C1 H4 108.174
Cl3 C1 H5 108.174 H4 C1 H5 112.163
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability