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All results from a given calculation for CHF2 (difluoromethyl radical)

using model chemistry: ROMP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at ROMP2/6-31G
 hartrees
Energy at 0K-237.505097
Energy at 298.15K-237.506287
HF Energy-237.184151
Nuclear repulsion energy67.223468
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 ROMP2/6-31G
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' 3241 3241        
2 A' 1085 1085        
3 A' 1029 1029        
4 A' 488 488        
5 A" 1356 1356        
6 A" 1146 1146        

Unscaled Zero Point Vibrational Energy (zpe) 4173.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4173.2 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 ROMP2/6-31G
ABC
2.11283 0.33219 0.29107

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.530 0.000
H2 -0.718 1.318 0.000
F3 0.030 -0.250 1.151
F4 0.030 -0.250 -1.151

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08681.39021.3902
H21.08682.08402.0840
F31.39022.08402.3021
F41.39022.08402.3021

picture of difluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.003 H2 C1 F4 114.003
F3 C1 F4 111.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.633      
2 H 0.191      
3 F -0.412      
4 F -0.412      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


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> 39.037
(<r2>)1/2 6.248