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

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-138.710308
Energy at 298.15K-138.711651
HF Energy-138.405729
Nuclear repulsion energy32.021766
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 CCD/6-31G**
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' 3224 3022 14.00      
2 A' 1546 1449 13.03      
3 A' 1219 1143 101.00      
4 A' 734 689 22.41      
5 A" 3375 3164 22.01      
6 A" 1214 1138 9.21      

Unscaled Zero Point Vibrational Energy (zpe) 5655.7 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 5302.8 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 CCD/6-31G**
ABC
8.82060 1.01785 0.92369

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.661 0.000
F2 0.032 -0.687 0.000
H3 -0.238 1.108 0.945
H4 -0.238 1.108 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34771.07931.0793
F21.34772.04592.0459
H31.07932.04591.8898
H41.07932.04591.8898

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 114.451 F2 C1 H4 114.451
H3 C1 H4 122.200
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability