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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-237.708528
Energy at 298.15K-237.709785
HF Energy-237.261804
Nuclear repulsion energy69.678730
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 MP2/6-31G*
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' 3217 3034 36.35      
2 A' 1201 1133 87.01      
3 A' 1094 1031 13.56      
4 A' 539 509 5.04      
5 A" 1405 1325 87.57      
6 A" 1228 1158 192.74      

Unscaled Zero Point Vibrational Energy (zpe) 4342.3 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 4094.8 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 MP2/6-31G*
ABC
2.23081 0.35959 0.31452

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.397 0.000
H2 -0.796 1.091 0.000
F3 0.033 -0.193 1.249
F4 0.033 -0.193 -1.249

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08111.38121.3812
H21.08111.97371.9737
F31.38121.97372.4972
F41.38121.97372.4972

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 105.919 H2 C1 F4 105.919
F3 C1 F4 129.381
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability