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

using model chemistry: HF/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at HF/6-31G
 hartrees
Energy at 0K-138.362275
Energy at 298.15K-138.363593
HF Energy-138.362275
Nuclear repulsion energy31.589344
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 HF/6-31G
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' 3341 3016 6.66      
2 A' 1587 1433 9.12      
3 A' 1178 1064 103.30      
4 A' 681 615 28.22      
5 A" 3509 3168 16.20      
6 A" 1227 1108 10.62      

Unscaled Zero Point Vibrational Energy (zpe) 5761.0 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 5201.6 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 HF/6-31G
ABC
8.92584 0.98143 0.89258

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.028 0.678 0.000
F2 0.028 -0.700 0.000
H3 -0.212 1.115 0.945
H4 -0.212 1.115 -0.945

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.37781.06821.0682
F21.37782.05972.0597
H31.06822.05971.8896
H41.06822.05971.8896

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 114.119 F2 C1 H4 114.119
H3 C1 H4 124.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.108      
2 F -0.429      
3 H 0.160      
4 H 0.160      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.424 2.240 0.000 2.279
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.961 -0.409 0.000
y -0.409 -11.498 0.000
z 0.000 0.000 -10.384
Traceless
 xyz
x -1.019 -0.409 0.000
y -0.409 -0.326 0.000
z 0.000 0.000 1.345
Polar
3z2-r22.691
x2-y2-0.462
xy-0.409
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.780 -0.134 0.000
y -0.134 1.683 0.000
z 0.000 0.000 1.546


<r2> (average value of r2) Å2
<r2> 18.583
(<r2>)1/2 4.311