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

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-237.720270
Energy at 298.15K 
HF Energy-237.264425
Nuclear repulsion energy69.978582
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 MP3/6-31+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' 3242 3017 34.71      
2 A' 1222 1137 91.34      
3 A' 1086 1011 13.91      
4 A' 548 510 5.80      
5 A" 1425 1326 106.39      
6 A" 1254 1167 169.14      

Unscaled Zero Point Vibrational Energy (zpe) 4388.9 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 4083.9 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 MP3/6-31+G**
ABC
2.24305 0.36313 0.31732

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.395 0.000
H2 -0.794 1.088 0.000
F3 0.033 -0.192 1.246
F4 0.033 -0.192 -1.246

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.07931.37721.3772
H21.07931.96881.9688
F31.37721.96882.4911
F41.37721.96882.4911

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 105.903 H2 C1 F4 105.903
F3 C1 F4 129.480
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability