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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-138.810267
Energy at 298.15K-138.811598
HF Energy-138.444150
Nuclear repulsion energy32.158889
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/6-311G**
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' 3200 3036 13.82      
2 A' 1520 1442 7.83      
3 A' 1208 1146 114.71      
4 A' 705 668 31.13      
5 A" 3359 3186 14.18      
6 A" 1213 1150 9.60      

Unscaled Zero Point Vibrational Energy (zpe) 5602.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 5314.0 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/6-311G**
ABC
8.77660 1.03018 0.93273

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.657 0.000
F2 0.031 -0.683 0.000
H3 -0.231 1.103 0.949
H4 -0.231 1.103 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33941.08091.0809
F21.33942.03912.0391
H31.08092.03911.8980
H41.08092.03911.8980

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 114.381 F2 C1 H4 114.381
H3 C1 H4 122.790
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability