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

using model chemistry: MP3=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-137.852287
Energy at 298.15K-137.853572
HF Energy-137.652190
Nuclear repulsion energy31.397170
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/3-21G*
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' 3182 3182 6.88      
2 A' 1575 1575 8.52      
3 A' 1181 1181 57.24      
4 A' 623 623 35.13      
5 A" 3326 3326 24.79      
6 A" 1198 1198 7.08      

Unscaled Zero Point Vibrational Energy (zpe) 5542.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5542.4 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/3-21G*
ABC
8.93957 0.96848 0.88115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.676 0.000
F2 0.027 -0.705 0.000
H3 -0.202 1.147 0.946
H4 -0.202 1.147 -0.946

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.38071.08181.0818
F21.38072.09252.0925
H31.08182.09251.8928
H41.08182.09251.8928

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 115.833 F2 C1 H4 115.833
H3 C1 H4 122.049
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability