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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/3-21G*
 hartrees
Energy at 0K-595.464512
Energy at 298.15K-595.467142
HF Energy-595.100746
Nuclear repulsion energy99.343554
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 CCD/3-21G*
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' 3116 2981 21.40      
2 A' 1588 1519 0.95      
3 A' 1435 1373 42.12      
4 A' 1100 1052 82.54      
5 A' 714 683 83.23      
6 A' 361 345 2.09      
7 A" 3179 3041 16.09      
8 A" 1281 1225 1.13      
9 A" 1042 997 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 6908.3 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 6607.8 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 CCD/3-21G*
ABC
1.33803 0.18266 0.16591

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.822 0.000
F2 1.400 0.749 0.000
Cl3 -0.700 -0.842 0.000
H4 -0.353 1.323 0.902
H5 -0.353 1.323 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.40221.80551.09041.0904
F21.40222.63512.05322.0532
Cl31.80552.63512.37102.3710
H41.09042.05322.37101.8044
H51.09042.05322.37101.8044

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.834 F2 C1 H4 110.293
F2 C1 H5 110.293 Cl3 C1 H4 107.327
Cl3 C1 H5 107.327 H4 C1 H5 111.668
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability