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

using model chemistry: MP3=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at MP3=FULL/6-311G**
 hartrees
Energy at 0K-138.821580
Energy at 298.15K-138.822905
HF Energy-138.444193
Nuclear repulsion energy32.241312
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 MP3=FULL/6-311G**
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' 3195 3195 12.78      
2 A' 1522 1522 9.53      
3 A' 1228 1228 115.60      
4 A' 687 687 30.53      
5 A" 3347 3347 14.93      
6 A" 1214 1214 10.95      

Unscaled Zero Point Vibrational Energy (zpe) 5596.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5596.7 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 MP3=FULL/6-311G**
ABC
8.77981 1.03698 0.93789

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.653 0.000
F2 0.030 -0.681 0.000
H3 -0.227 1.103 0.950
H4 -0.227 1.103 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33421.08191.0819
F21.33422.03722.0372
H31.08192.03721.8998
H41.08192.03721.8998

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 114.556 F2 C1 H4 114.556
H3 C1 H4 122.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability