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

using model chemistry: CID/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CID/Def2TZVPP
 hartrees
Energy at 0K-138.850613
Energy at 298.15K-138.851925
HF Energy-138.469301
Nuclear repulsion energy32.405087
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 CID/Def2TZVPP
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' 3237 3237 12.18      
2 A' 1538 1538 7.96      
3 A' 1243 1243 127.72      
4 A' 655 655 37.36      
5 A" 3391 3391 7.54      
6 A" 1225 1225 9.24      

Unscaled Zero Point Vibrational Energy (zpe) 5644.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5644.7 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 CID/Def2TZVPP
ABC
8.92974 1.04644 0.94601

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.651 0.000
F2 0.028 -0.678 0.000
H3 -0.212 1.099 0.945
H4 -0.212 1.099 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.32861.07301.0730
F21.32862.02682.0268
H31.07302.02681.8895
H41.07302.02681.8895

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 114.698 F2 C1 H4 114.698
H3 C1 H4 123.389
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability