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All results from a given calculation for CHF2Cl (difluorochloromethane)

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-697.618980
Energy at 298.15K-697.621279
HF Energy-696.816817
Nuclear repulsion energy168.744235
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/6-31G(2df,p)
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' 3192 3023 18.92      
2 A' 1378 1305 87.93      
3 A' 1192 1129 205.10      
4 A' 838 794 132.22      
5 A' 618 585 7.47      
6 A' 425 402 0.27      
7 A" 1446 1370 31.75      
8 A" 1243 1178 179.24      
9 A" 375 355 0.89      

Unscaled Zero Point Vibrational Energy (zpe) 5353.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 5070.8 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/6-31G(2df,p)
ABC
0.34603 0.16216 0.11753

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.568 -0.092 0.000
H2 -1.442 0.556 0.000
Cl3 0.887 0.916 0.000
F4 -0.568 -0.866 1.077
F5 -0.568 -0.866 -1.077

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08821.77031.32641.3264
H21.08822.35701.98651.9865
Cl31.77032.35702.54042.5404
F41.32641.98652.54042.1547
F51.32641.98652.54042.1547

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 108.734 H2 C1 F4 110.325
H2 C1 Cl5 110.325 F3 C1 F4 109.405
F3 C1 Cl5 109.405 F4 C1 Cl5 108.630
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability