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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-237.751180
Energy at 298.15K-237.752444
HF Energy-237.277188
Nuclear repulsion energy69.913275
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/6-31+G**
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' 3266 3042 19.75      
2 A' 1200 1118 104.55      
3 A' 1072 999 10.17      
4 A' 548 510 6.30      
5 A" 1393 1297 83.46      
6 A" 1228 1144 241.14      

Unscaled Zero Point Vibrational Energy (zpe) 4353.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 4055.4 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 MP3=FULL/6-31+G**
ABC
2.22105 0.36350 0.31726

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.397 0.000
H2 -0.795 1.088 0.000
F3 0.033 -0.193 1.247
F4 0.033 -0.193 -1.247

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07841.37941.3794
H21.07841.96991.9699
F31.37941.96992.4941
F41.37941.96992.4941

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 105.892 H2 C1 F4 105.892
F3 C1 F4 129.394
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability