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

using model chemistry: CCSD(T)/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCSD(T)/6-31G(2df,p)
 hartrees
Energy at 0K-237.886887
Energy at 298.15K 
HF Energy-237.277819
Nuclear repulsion energy70.425218
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 CCSD(T)/6-31G(2df,p)
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' 3151 3151        
2 A' 1211 1211        
3 A' 1053 1053        
4 A' 552 552        
5 A" 1392 1392        
6 A" 1244 1244        

Unscaled Zero Point Vibrational Energy (zpe) 4301.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4301.4 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 CCSD(T)/6-31G(2df,p)
ABC
2.26807 0.36806 0.32157

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.505 0.000
H2 -0.725 1.292 0.000
F3 0.030 -0.240 1.093
F4 0.030 -0.240 -1.093

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09081.32271.3227
H21.09082.02792.0279
F31.32272.02792.1861
F41.32272.02792.1861

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 113.982 H2 C1 F4 113.982
F3 C1 F4 111.453
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability