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

using model chemistry: MP4=FULL/aug-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 MP4=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-138.932592
Energy at 298.15K-138.933876
HF Energy-138.464075
Nuclear repulsion energy32.144767
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/aug-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' 3188 3090        
2 A' 1484 1439        
3 A' 1175 1139        
4 A' 621 602        
5 A" 3309 3207        
6 A" 1183 1146        

Unscaled Zero Point Vibrational Energy (zpe) 5479.2 cm-1
Scaled (by 0.9693) Zero Point Vibrational Energy (zpe) 5311.0 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/aug-cc-pVTZ
ABC
8.84797 1.02793 0.92968

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.658 0.000
F2 0.028 -0.684 0.000
H3 -0.209 1.104 0.950
H4 -0.209 1.104 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34221.07561.0756
F21.34222.03832.0383
H31.07562.03831.9001
H41.07562.03831.9001

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 114.468 F2 C1 H4 114.468
H3 C1 H4 124.068
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability