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

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-138.730487
Energy at 298.15K-138.731812
HF Energy-138.412548
Nuclear repulsion energy32.044600
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/cc-pVDZ
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' 3186 3020 11.77      
2 A' 1501 1423 11.37      
3 A' 1221 1157 111.39      
4 A' 692 656 26.42      
5 A" 3340 3166 16.47      
6 A" 1194 1132 10.98      

Unscaled Zero Point Vibrational Energy (zpe) 5567.1 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 5277.0 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 MP3/cc-pVDZ
ABC
8.62136 1.02579 0.92747

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.656 0.000
F2 0.031 -0.684 0.000
H3 -0.233 1.113 0.958
H4 -0.233 1.113 -0.958

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34011.09361.0936
F21.34012.05362.0536
H31.09362.05361.9154
H41.09362.05361.9154

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 114.716 F2 C1 H4 114.716
H3 C1 H4 122.271
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability