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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-237.998444
Energy at 298.15K-237.999718
HF Energy-237.360590
Nuclear repulsion energy70.361576
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/cc-pVTZ
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' 3192 3031 24.79      
2 A' 1203 1142 92.49      
3 A' 1063 1010 8.70      
4 A' 558 530 4.59      
5 A" 1376 1306 69.60      
6 A" 1226 1164 226.25      

Unscaled Zero Point Vibrational Energy (zpe) 4308.9 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4091.3 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/cc-pVTZ
ABC
2.26463 0.36733 0.32094

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.507 0.000
H2 -0.722 1.287 0.000
F3 0.030 -0.240 1.094
F4 0.030 -0.240 -1.094

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08391.32491.3249
H21.08392.02372.0237
F31.32492.02372.1883
F41.32492.02372.1883

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 113.941 H2 C1 F4 113.941
F3 C1 F4 111.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability