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

using model chemistry: CCSD(T)=FULL/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 CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-237.740296
Energy at 298.15K-237.741544
HF Energy-237.261700
Nuclear repulsion energy69.660355
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)=FULL/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' 3157 3064        
2 A' 1194 1159        
3 A' 1060 1029        
4 A' 536 520        
5 A" 1391 1350        
6 A" 1224 1188        

Unscaled Zero Point Vibrational Energy (zpe) 4280.5 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 4155.0 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)=FULL/6-31G*
ABC
2.22233 0.35990 0.31455

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.512 0.000
H2 -0.733 1.294 0.000
F3 0.031 -0.243 1.105
F4 0.031 -0.243 -1.105

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09261.33841.3384
H21.09262.04102.0410
F31.33842.04102.2107
F41.33842.04102.2107

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 113.805 H2 C1 F4 113.805
F3 C1 F4 111.349
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability