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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-54.170487
Energy at 298.15K-54.171736
HF Energy-53.745518
Nuclear repulsion energy39.214767
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 MP2/CEP-31G*
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' 3223 3060 42.66      
2 A' 1175 1115 101.04      
3 A' 1098 1042 18.87      
4 A' 539 512 5.22      
5 A" 1361 1292 73.32      
6 A" 1195 1135 263.86      

Unscaled Zero Point Vibrational Energy (zpe) 4295.2 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 4077.8 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 MP2/CEP-31G*
ABC
2.17969 0.35671 0.31171

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.520 0.000
H2 -0.762 1.281 0.000
F3 0.032 -0.245 1.110
F4 0.032 -0.245 -1.110

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09881.34781.3478
H21.09882.04622.0462
F31.34782.04622.2197
F41.34782.04622.2197

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 113.117 H2 C1 F4 113.117
F3 C1 F4 110.859
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability