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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-237.717638
Energy at 298.15K-237.718897
HF Energy-237.261967
Nuclear repulsion energy69.764022
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 MP2=FULL/6-31G*
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' 3216 3030 36.47      
2 A' 1205 1135 87.01      
3 A' 1093 1029 13.62      
4 A' 541 510 5.03      
5 A" 1408 1327 89.07      
6 A" 1232 1161 191.16      

Unscaled Zero Point Vibrational Energy (zpe) 4347.3 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4096.0 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 MP2=FULL/6-31G*
ABC
2.23557 0.36052 0.31531

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.511 0.000
H2 -0.733 1.287 0.000
F3 0.031 -0.242 1.104
F4 0.031 -0.242 -1.104

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08851.33661.3366
H21.08852.03462.0346
F31.33662.03462.2087
F41.33662.03462.2087

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 113.674 H2 C1 F4 113.674
F3 C1 F4 111.433
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability