return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CHF2Cl (difluorochloromethane)

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-697.443000
Energy at 298.15K-697.445276
HF Energy-696.809265
Nuclear repulsion energy167.595629
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' 3247 3060 13.91      
2 A' 1401 1320 91.46      
3 A' 1145 1079 231.91      
4 A' 860 810 125.60      
5 A' 596 561 7.02      
6 A' 424 400 2.02      
7 A" 1405 1324 26.10      
8 A" 1172 1105 237.02      
9 A" 374 353 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 5311.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 5005.3 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
0.33679 0.16166 0.11633

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 -0.560 -0.079 0.000
H2 -1.455 0.533 0.000
Cl3 0.876 0.927 0.000
F4 -0.560 -0.878 1.092
F5 -0.560 -0.878 -1.092

Atom - Atom Distances (Å)
  C1 H2 Cl3 F4 F5
C11.08481.75271.35351.3535
H21.08482.36381.99681.9968
Cl31.75272.36382.55192.5519
F41.35351.99682.55192.1849
F51.35351.99682.55192.1849

picture of difluorochloromethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 110.615 H2 C1 F4 109.461
H2 C1 Cl5 109.461 F3 C1 F4 109.812
F3 C1 Cl5 109.812 F4 C1 Cl5 107.626
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability