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All results from a given calculation for CH2F (fluoromethyl radical)

using model chemistry: MP4=FULL/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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-138.916077
Energy at 298.15K-138.917348
HF Energy-138.461225
Nuclear repulsion energy32.227230
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 MP4=FULL/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' 3187 3069        
2 A' 1504 1448        
3 A' 1202 1157        
4 A' 591 569        
5 A" 3324 3201        
6 A" 1194 1150        

Unscaled Zero Point Vibrational Energy (zpe) 5501.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5296.9 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 MP4=FULL/cc-pVTZ
ABC
8.91763 1.03325 0.93388

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.026 0.655 0.000
F2 0.026 -0.683 0.000
H3 -0.198 1.107 0.948
H4 -0.198 1.107 -0.948

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33761.07441.0744
F21.33762.03792.0379
H31.07442.03791.8969
H41.07442.03791.8969

picture of fluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 H3 114.889 F2 C1 H4 114.889
H3 C1 H4 123.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability