return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: ROHF/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 ROHF/STO-3G
 hartrees
Energy at 0K-136.532579
Energy at 298.15K-136.533972
HF Energy-136.532579
Nuclear repulsion energy31.889033
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 ROHF/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
A' 973 973 3.75      
A" 1300 1300 18.66      
A' 1397 1397 20.08      
A' 1763 1763 11.89      
A' 3565 3565 2.01      
A" 3743 3743 4.34      

Unscaled Zero Point Vibrational Energy (zpe) 6370.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6370.3 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 ROHF/STO-3G
ABC
8.81274 1.00591 0.91952

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.659 0.000
F2 -0.039 -0.690 0.000
H3 0.294 1.125 0.930
H4 0.294 1.125 -0.930

Atom - Atom Distances (Å)
  C1 F2 H3 H4
C11.34911.09221.0922
F21.34912.06642.0664
H31.09222.06641.8602
H41.09222.06641.8602

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 115.250 F2 C1 H4 115.250
H3 C1 H4 116.766
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.023      
2 F -0.133      
3 H 0.055      
4 H 0.055      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.307 0.874 0.000 0.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -10.410 0.305 -0.000
y 0.305 -10.565 -0.000
z -0.000 -0.000 -9.848
Traceless
 xyz
x -0.204 0.305 -0.000
y 0.305 -0.436 -0.000
z -0.000 -0.000 0.640
Polar
3z2-r21.279
x2-y20.155
xy0.305
xz-0.000
yz-0.000


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


<r2> (average value of r2) Å2
<r2> 17.766
(<r2>)1/2 4.215