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

using model chemistry: ROMP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at ROMP2/6-31+G**
 hartrees
Energy at 0K-237.740532
Energy at 298.15K-237.741781
HF Energy-237.273825
Nuclear repulsion energy69.507915
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 ROMP2/6-31+G**
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' 3257 3257        
2 A' 1170 1170        
3 A' 1075 1075        
4 A' 535 535        
5 A" 1365 1365        
6 A" 1188 1188        

Unscaled Zero Point Vibrational Energy (zpe) 4295.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4295.4 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 ROMP2/6-31+G**
ABC
2.20248 0.35879 0.31342

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.518 0.000
H2 -0.738 1.282 0.000
F3 0.031 -0.244 1.107
F4 0.031 -0.244 -1.107

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08401.34361.3436
H21.08402.03582.0358
F31.34362.03582.2139
F41.34362.03582.2139

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 113.562 H2 C1 F4 113.562
F3 C1 F4 110.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.572      
2 H 0.140      
3 F -0.356      
4 F -0.356      


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> 36.962
(<r2>)1/2 6.080