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All results from a given calculation for CHF2Cl (difluorochloromethane)

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-697.497540
Energy at 298.15K-697.499893
Nuclear repulsion energy169.253630
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' 3292 3058 26.49      
2 A' 1442 1339 111.81      
3 A' 1207 1121 264.28      
4 A' 873 811 154.44      
5 A' 632 587 9.22      
6 A' 442 411 0.74      
7 A" 1479 1374 39.15      
8 A" 1249 1160 244.50      
9 A" 392 364 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 5503.0 cm-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 5112.8 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 CID/6-311G*
ABC
0.34738 0.16340 0.11823

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 -0.560 -0.092 0.000
H2 -1.443 0.533 0.000
Cl3 0.875 0.920 0.000
F4 -0.560 -0.868 1.076
F5 -0.560 -0.868 -1.076

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08121.75611.32671.3267
H21.08122.35011.97461.9746
Cl31.75612.35012.53292.5329
F41.32671.97462.53292.1515
F51.32671.97462.53292.1515

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 109.542 H2 C1 F4 109.752
H2 C1 Cl5 109.752 F3 C1 F4 109.712
F3 C1 Cl5 109.712 F4 C1 Cl5 108.354
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability