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

using model chemistry: HF/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-30.417217
Energy at 298.15K-30.418559
HF Energy-30.417217
Nuclear repulsion energy18.495027
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/CEP-121G
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' 3262 2976 15.85      
2 A' 1539 1404 8.39      
3 A' 1143 1043 136.94      
4 A' 736 672 25.99      
5 A" 3441 3140 19.32      
6 A" 1216 1109 12.11      

Unscaled Zero Point Vibrational Energy (zpe) 5667.8 cm-1
Scaled (by 0.9125) Zero Point Vibrational Energy (zpe) 5171.9 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/CEP-121G
ABC
8.73127 0.97186 0.88460

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.684 0.000
F2 0.031 -0.702 0.000
H3 -0.235 1.110 0.950
H4 -0.235 1.110 -0.950

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.38611.07521.0752
F21.38612.06382.0638
H31.07522.06381.9009
H41.07522.06381.9009

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 113.366 F2 C1 H4 113.366
H3 C1 H4 124.258
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.056      
2 F -0.334      
3 H 0.139      
4 H 0.139      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.507 2.293 0.000 2.348
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -12.188 -0.494 0.000
y -0.494 -11.814 0.000
z 0.000 0.000 -10.422
Traceless
 xyz
x -1.070 -0.494 0.000
y -0.494 -0.509 0.000
z 0.000 0.000 1.579
Polar
3z2-r23.159
x2-y2-0.374
xy-0.494
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.119 -0.122 0.000
y -0.122 1.815 0.000
z 0.000 0.000 1.621


<r2> (average value of r2) Å2
<r2> 16.883
(<r2>)1/2 4.109