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/SDD

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/SDD
 hartrees
Energy at 0K-138.583254
Energy at 298.15K-138.584541
HF Energy-138.397058
Nuclear repulsion energy30.687096
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/SDD
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' 3180 3069 19.85      
2 A' 1462 1411 4.60      
3 A' 1042 1005 99.27      
4 A' 688 665 40.04      
5 A" 3363 3246 16.00      
6 A" 1124 1085 6.10      

Unscaled Zero Point Vibrational Energy (zpe) 5429.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 5240.7 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/SDD
ABC
8.48538 0.92297 0.84123

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.704 0.000
F2 0.031 -0.721 0.000
H3 -0.230 1.133 0.966
H4 -0.230 1.133 -0.966

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.42471.08861.0886
F21.42472.10642.1064
H31.08862.10641.9319
H41.08862.10641.9319

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 113.202 F2 C1 H4 113.202
H3 C1 H4 125.076
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability