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

using model chemistry: CID/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CID/3-21G*
 hartrees
Energy at 0K-236.271286
Energy at 298.15K-236.272531
HF Energy-235.978639
Nuclear repulsion energy68.474561
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 CID/3-21G*
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' 3230 3006 32.41      
2 A' 1177 1095 77.27      
3 A' 1026 955 11.50      
4 A' 527 491 9.63      
5 A" 1452 1352 78.11      
6 A" 1265 1177 112.92      

Unscaled Zero Point Vibrational Energy (zpe) 4338.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4037.4 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 CID/3-21G*
ABC
2.20694 0.34408 0.30147

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.512 0.000
H2 -0.682 1.330 0.000
F3 0.028 -0.245 1.131
F4 0.028 -0.245 -1.131

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08311.36121.3612
H21.08312.06492.0649
F31.36122.06492.2627
F41.36122.06492.2627

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 114.824 H2 C1 F4 114.824
F3 C1 F4 112.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability