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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G*
 hartrees
Energy at 0K-237.720355
Energy at 298.15K-237.721621
HF Energy-237.262328
Nuclear repulsion energy69.998654
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 MP3=FULL/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' 3211 3013 33.14      
2 A' 1223 1147 91.61      
3 A' 1080 1013 14.31      
4 A' 549 515 5.66      
5 A" 1420 1332 107.06      
6 A" 1252 1174 168.26      

Unscaled Zero Point Vibrational Energy (zpe) 4366.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 4097.0 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 MP3=FULL/6-31G*
ABC
2.24085 0.36358 0.31765

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.395 0.000
H2 -0.794 1.091 0.000
F3 0.033 -0.192 1.246
F4 0.033 -0.192 -1.246

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08121.37711.3771
H21.08121.97051.9705
F31.37711.97052.4913
F41.37711.97052.4913

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 105.934 H2 C1 F4 105.934
F3 C1 F4 129.525
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability