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

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-238.013157
Energy at 298.15K 
HF Energy-237.374785
Nuclear repulsion energy70.618954
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/Def2TZVPP
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' 3190 3190 21.54      
2 A' 1222 1222 100.00      
3 A' 1056 1056 9.60      
4 A' 567 567 5.27      
5 A" 1394 1394 92.46      
6 A" 1250 1250 207.88      

Unscaled Zero Point Vibrational Energy (zpe) 4339.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4339.3 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/Def2TZVPP
ABC
2.26968 0.37077 0.32353

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.505 0.000
H2 -0.714 1.293 0.000
F3 0.030 -0.240 1.089
F4 0.030 -0.240 -1.089

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08351.31991.3199
H21.08352.02242.0224
F31.31992.02242.1783
F41.31992.02242.1783

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 114.244 H2 C1 F4 114.244
F3 C1 F4 111.216
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability