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

using model chemistry: CCD/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A
Energy calculated at CCD/TZVP
 hartrees
Energy at 0K-237.893270
Energy at 298.15K-237.894555
HF Energy-237.362426
Nuclear repulsion energy70.425577
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 CCD/TZVP
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' 3200 3033 24.14      
2 A' 1216 1152 110.08      
3 A' 1075 1019 11.62      
4 A' 568 538 6.54      
5 A" 1404 1331 90.22      
6 A" 1243 1179 231.03      

Unscaled Zero Point Vibrational Energy (zpe) 4352.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 4126.3 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 CCD/TZVP
ABC
2.25774 0.36870 0.32179

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.507 0.000
H2 -0.719 1.293 0.000
F3 0.030 -0.241 1.092
F4 0.030 -0.241 -1.092

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08561.32371.3237
H21.08562.02622.0262
F31.32372.02622.1843
F41.32372.02622.1843

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 114.130 H2 C1 F4 114.130
F3 C1 F4 111.193
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability