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 CHF2 (difluoromethyl radical)

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-237.860469
Energy at 298.15K-237.861736
HF Energy-237.328221
Nuclear repulsion energy70.182029
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 QCISD/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' 3156 3021 31.30      
2 A' 1198 1147 95.54      
3 A' 1060 1014 14.76      
4 A' 556 532 5.63      
5 A" 1390 1331 86.23      
6 A" 1227 1174 207.87      

Unscaled Zero Point Vibrational Energy (zpe) 4292.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 4109.8 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 QCISD/6-311G*
ABC
2.25799 0.36518 0.31935

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.507 0.000
H2 -0.737 1.283 0.000
F3 0.031 -0.240 1.097
F4 0.031 -0.240 -1.097

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09111.32781.3278
H21.09112.02822.0282
F31.32782.02822.1944
F41.32782.02822.1944

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 113.604 H2 C1 F4 113.604
F3 C1 F4 111.448
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability