return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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-138.794094
Energy at 298.15K-138.795432
HF Energy-138.439640
Nuclear repulsion energy32.149434
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' 3196 3027 14.49      
2 A' 1525 1445 6.57      
3 A' 1203 1139 116.91      
4 A' 725 687 34.80      
5 A" 3356 3179 15.62      
6 A" 1215 1151 8.62      

Unscaled Zero Point Vibrational Energy (zpe) 5610.0 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 5313.2 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
8.74693 1.02981 0.93268

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 0.032 0.658 0.000
F2 0.032 -0.683 0.000
H3 -0.237 1.099 0.949
H4 -0.237 1.099 -0.949

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34051.08071.0807
F21.34052.03652.0365
H31.08072.03651.8984
H41.08072.03651.8984

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 114.093 F2 C1 H4 114.093
H3 C1 H4 122.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability