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

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-138.721461
Energy at 298.15K-138.722793
HF Energy-138.412568
Nuclear repulsion energy31.997639
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 MP2=FULL/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' 3199 3041 13.05      
2 A' 1503 1428 9.65      
3 A' 1206 1146 110.38      
4 A' 712 677 27.04      
5 A" 3360 3193 15.74      
6 A" 1195 1136 9.74      

Unscaled Zero Point Vibrational Energy (zpe) 5587.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 5310.5 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 MP2=FULL/cc-pVDZ
ABC
8.64087 1.02122 0.92439

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.032 0.658 0.000
F2 0.032 -0.686 0.000
H3 -0.237 1.112 0.955
H4 -0.237 1.112 -0.955

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34391.09141.0914
F21.34392.05352.0535
H31.09142.05351.9109
H41.09142.05351.9109

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 114.571 F2 C1 H4 114.571
H3 C1 H4 122.189
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability