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

using model chemistry: CID/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-138.714274
Energy at 298.15K-138.715606
HF Energy-138.412673
Nuclear repulsion energy32.094531
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/cc-pVDZ
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' 3215 2971 11.54      
2 A' 1515 1400 11.52      
3 A' 1228 1135 116.48      
4 A' 705 651 25.59      
5 A" 3368 3112 16.11      
6 A" 1205 1114 11.36      

Unscaled Zero Point Vibrational Energy (zpe) 5618.0 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 5191.1 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/cc-pVDZ
ABC
8.65757 1.02861 0.93029

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.655 0.000
F2 0.031 -0.683 0.000
H3 -0.234 1.110 0.955
H4 -0.234 1.110 -0.955

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33861.09071.0907
F21.33862.04912.0491
H31.09072.04911.9107
H41.09072.04911.9107

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 114.638 F2 C1 H4 114.638
H3 C1 H4 122.302
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability