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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-138.406072
Energy at 298.15K-138.407460
HF Energy-138.406072
Nuclear repulsion energy32.372621
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' 3291 2970 17.00      
2 A' 1607 1451 13.55      
3 A' 1270 1147 132.38      
4 A' 832 751 15.69      
5 A" 3436 3101 28.89      
6 A" 1277 1153 12.10      

Unscaled Zero Point Vibrational Energy (zpe) 5856.3 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 5285.9 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
8.88224 1.04303 0.94664

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 0.034 0.653 0.000
F2 0.034 -0.678 0.000
H3 -0.253 1.092 0.938
H4 -0.253 1.092 -0.938

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.33101.07401.0740
F21.33102.02302.0230
H31.07402.02301.8751
H41.07402.02301.8751

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 114.105 F2 C1 H4 114.105
H3 C1 H4 121.616
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 0.128      
2 F -0.356      
3 H 0.114      
4 H 0.114      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.416 1.587 0.000 1.640
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.842 -0.437 0.000
y -0.437 -11.203 0.000
z 0.000 0.000 -10.453
Traceless
 xyz
x -1.014 -0.437 0.000
y -0.437 -0.055 0.000
z 0.000 0.000 1.069
Polar
3z2-r22.139
x2-y2-0.639
xy-0.437
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.035 -0.148 0.000
y -0.148 1.701 0.000
z 0.000 0.000 1.775


<r2> (average value of r2) Å2
<r2> 17.956
(<r2>)1/2 4.237