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

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/6-311G*
 hartrees
Energy at 0K-138.998946
Energy at 298.15K 
HF Energy-138.884812
Nuclear repulsion energy32.127017
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 B2PLYP=FULLultrafine/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' 3158 3158 14.89      
2 A' 1504 1504 6.03      
3 A' 1186 1186 113.76      
4 A' 651 651 41.21      
5 A" 3315 3315 20.24      
6 A" 1199 1199 8.91      

Unscaled Zero Point Vibrational Energy (zpe) 5506.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5506.7 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 B2PLYP=FULLultrafine/6-311G*
ABC
8.75413 1.02851 0.93044

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.658 0.000
F2 0.030 -0.684 0.000
H3 -0.224 1.102 0.952
H4 -0.224 1.102 -0.952

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34131.08091.0809
F21.34132.03962.0396
H31.08092.03961.9039
H41.08092.03961.9039

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 114.288 F2 C1 H4 114.288
H3 C1 H4 123.456
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability