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All results from a given calculation for CH2FCl (fluorochloromethane)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-598.420144
Energy at 298.15K-598.422847
HF Energy-597.947901
Nuclear repulsion energy101.213687
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/6-31+G**
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' 3188 3004 23.31      
2 A' 1553 1463 1.92      
3 A' 1444 1361 55.05      
4 A' 1103 1040 175.25      
5 A' 811 765 78.68      
6 A' 393 371 2.70      
7 A" 3272 3083 8.47      
8 A" 1287 1213 3.47      
9 A" 1049 989 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 7050.5 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 6643.7 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/6-31+G**
ABC
1.38805 0.18992 0.17268

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.801 0.000
F2 1.377 0.725 0.000
Cl3 -0.692 -0.822 0.000
H4 -0.311 1.317 0.902
H5 -0.311 1.317 -0.902

Atom - Atom Distances (Å)
  C1 F2 Cl3 H4 H5
C11.37861.76421.08491.0849
F21.37862.58332.00312.0031
Cl31.76422.58332.35252.3525
H41.08492.00312.35251.8041
H51.08492.00312.35251.8041

picture of fluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 109.955 F2 C1 H4 108.212
F2 C1 H5 108.212 Cl3 C1 H4 108.975
Cl3 C1 H5 108.975 H4 C1 H5 112.493
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability