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

using model chemistry: CCD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-138.871359
Energy at 298.15K-138.872647
HF Energy-138.461329
Nuclear repulsion energy32.294803
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/cc-pVTZ
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' 3178 2967 12.20      
2 A' 1512 1412 7.41      
3 A' 1228 1147 115.46      
4 A' 614 573 38.03      
5 A" 3332 3111 8.69      
6 A" 1202 1122 8.61      

Unscaled Zero Point Vibrational Energy (zpe) 5533.0 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5166.1 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 CCD/cc-pVTZ
ABC
8.87035 1.03977 0.93921

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.652 0.000
F2 0.027 -0.680 0.000
H3 -0.204 1.106 0.950
H4 -0.204 1.106 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33241.07771.0777
F21.33242.03612.0361
H31.07772.03611.8995
H41.07772.03611.8995

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 114.893 F2 C1 H4 114.893
H3 C1 H4 123.587
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability