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

using model chemistry: MP2=FULL/6-31G(2df,p)

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=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-237.871074
Energy at 298.15K-237.872353
HF Energy-237.278176
Nuclear repulsion energy70.654967
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=FULL/6-31G(2df,p)
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' 3197 3005 29.74      
2 A' 1225 1151 78.87      
3 A' 1078 1013 11.51      
4 A' 559 525 4.17      
5 A" 1407 1322 89.31      
6 A" 1259 1183 170.25      

Unscaled Zero Point Vibrational Energy (zpe) 4362.0 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 4099.9 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=FULL/6-31G(2df,p)
ABC
2.29554 0.36973 0.32336

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.501 0.000
H2 -0.723 1.285 0.000
F3 0.030 -0.239 1.091
F4 0.030 -0.239 -1.091

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08671.31791.3179
H21.08672.01942.0194
F31.31792.01942.1812
F41.31792.01942.1812

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 113.887 H2 C1 F4 113.887
F3 C1 F4 111.685
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability