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

using model chemistry: HF/STO-3G

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/STO-3G
 hartrees
Energy at 0K-136.535029
Energy at 298.15K-136.536378
HF Energy-136.535029
Nuclear repulsion energy31.853961
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/STO-3G
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' 3568 2914 1.14      
2 A' 1752 1431 12.17      
3 A' 1386 1132 17.22      
4 A' 833 680 5.97      
5 A" 3744 3057 2.65      
6 A" 1283 1048 18.59      

Unscaled Zero Point Vibrational Energy (zpe) 6283.5 cm-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 5130.4 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 HF/STO-3G
ABC
8.88051 1.00332 0.91476

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.035 0.659 0.000
F2 0.035 -0.692 0.000
H3 -0.263 1.136 0.935
H4 -0.263 1.136 -0.935

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.35041.09151.0915
F21.35042.07452.0745
H31.09152.07451.8702
H41.09152.07451.8702

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 115.926 F2 C1 H4 115.926
H3 C1 H4 117.903
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.019      
2 F -0.132      
3 H 0.057      
4 H 0.057      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.277 0.893 0.000 0.935
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.433 -0.280 0.000
y -0.280 -10.518 0.000
z 0.000 0.000 -9.811
Traceless
 xyz
x -0.269 -0.280 0.000
y -0.280 -0.396 0.000
z 0.000 0.000 0.665
Polar
3z2-r21.329
x2-y20.085
xy-0.280
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.314 -0.090 0.000
y -0.090 1.042 0.000
z 0.000 0.000 0.858


<r2> (average value of r2) Å2
<r2> 17.800
(<r2>)1/2 4.219