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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-237.724180
Energy at 298.15K-237.725432
HF Energy-237.261690
Nuclear repulsion energy69.652154
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/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3174 3023 35.74      
2 A' 1196 1139 83.74      
3 A' 1069 1018 13.09      
4 A' 538 513 5.22      
5 A" 1395 1329 93.72      
6 A" 1229 1170 171.76      

Unscaled Zero Point Vibrational Energy (zpe) 4300.4 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 4095.2 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/6-31G*
ABC
2.21933 0.35992 0.31455

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.513 0.000
H2 -0.735 1.291 0.000
F3 0.031 -0.243 1.105
F4 0.031 -0.243 -1.105

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09161.33901.3390
H21.09162.03982.0398
F31.33902.03982.2105
F41.33902.03982.2105

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 113.728 H2 C1 F4 113.728
F3 C1 F4 111.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability