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

using model chemistry: MP4/TZVP

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/TZVP
 hartrees
Energy at 0K-138.817929
Energy at 298.15K-138.819259
HF Energy-138.462139
Nuclear repulsion energy32.024334
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/TZVP
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' 3171 3053        
2 A' 1505 1449        
3 A' 1173 1130        
4 A' 711 685        
5 A" 3327 3204        
6 A" 1201 1156        

Unscaled Zero Point Vibrational Energy (zpe) 5543.9 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 5338.2 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/TZVP
ABC
8.74095 1.02027 0.92432

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.661 0.000
F2 0.031 -0.686 0.000
H3 -0.232 1.103 0.951
H4 -0.232 1.103 -0.951

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34731.08091.0809
F21.34732.04312.0431
H31.08092.04311.9014
H41.08092.04311.9014

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 114.128 F2 C1 H4 114.128
H3 C1 H4 123.170
Electronic energy levels
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