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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-53.926704
Energy at 298.15K-53.927860
HF Energy-53.664284
Nuclear repulsion energy37.675233
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' 3233 3124 35.06      
2 A' 1044 1009 79.59      
3 A' 1020 986 28.75      
4 A' 475 459 9.33      
5 A" 1291 1247 31.93      
6 A" 1068 1032 249.50      

Unscaled Zero Point Vibrational Energy (zpe) 4065.1 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 3928.1 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
2.01800 0.32779 0.28640

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 0.547 0.000
H2 -0.760 1.310 0.000
F3 0.032 -0.255 1.158
F4 0.032 -0.255 -1.158

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09971.40901.4090
H21.09972.10212.1021
F31.40902.10212.3163
F41.40902.10212.3163

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 113.268 H2 C1 F4 113.268
F3 C1 F4 110.568
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability