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

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-138.901492
Energy at 298.15K-138.902786
HF Energy-138.459321
Nuclear repulsion energy32.314939
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/6-311+G(3df,2p)
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' 3215 3031 12.87      
2 A' 1506 1420 4.81      
3 A' 1205 1136 128.17      
4 A' 630 594 43.02      
5 A" 3378 3185 3.56      
6 A" 1205 1136 7.49      

Unscaled Zero Point Vibrational Energy (zpe) 5569.6 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 5250.4 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/6-311+G(3df,2p)
ABC
8.88080 1.04066 0.94046

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.653 0.000
F2 0.028 -0.680 0.000
H3 -0.209 1.100 0.948
H4 -0.209 1.100 -0.948

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33301.07481.0748
F21.33302.03092.0309
H31.07482.03091.8963
H41.07482.03091.8963

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 114.593 F2 C1 H4 114.593
H3 C1 H4 123.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability