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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-138.709133
Energy at 298.15K-138.710465
HF Energy-138.401338
Nuclear repulsion energy31.878758
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 MP4=FULL/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' 3170 3048        
2 A' 1522 1463        
3 A' 1193 1147        
4 A' 727 699        
5 A" 3319 3191        
6 A" 1196 1150        

Unscaled Zero Point Vibrational Energy (zpe) 5563.0 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 5349.3 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 MP4=FULL/6-31G*
ABC
8.70495 1.00971 0.91596

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.664 0.000
F2 0.032 -0.690 0.000
H3 -0.240 1.112 0.951
H4 -0.240 1.112 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35321.08581.0858
F21.35322.05482.0548
H31.08582.05481.9018
H41.08582.05481.9018

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 114.362 F2 C1 H4 114.362
H3 C1 H4 122.276
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability