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

using model chemistry: QCISD/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 QCISD/3-21G*
 hartrees
Energy at 0K-236.298588
Energy at 298.15K-236.299810
HF Energy-235.977800
Nuclear repulsion energy68.000560
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 QCISD/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' 3149 3026 35.25      
2 A' 1137 1093 64.32      
3 A' 1003 964 9.92      
4 A' 514 494 8.40      
5 A" 1418 1363 64.40      
6 A" 1230 1182 105.78      

Unscaled Zero Point Vibrational Energy (zpe) 4225.2 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4060.8 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 QCISD/3-21G*
ABC
2.18040 0.33909 0.29724

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.029 0.516 0.000
H2 -0.689 1.334 0.000
F3 0.029 -0.246 1.140
F4 0.029 -0.246 -1.140

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08901.37081.3708
H21.08902.07662.0766
F31.37082.07662.2793
F41.37082.07662.2793

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 114.692 H2 C1 F4 114.692
F3 C1 F4 112.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability