return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/aug-cc-pVQZ

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/aug-cc-pVQZ
 hartrees
Energy at 0K-238.087503
Energy at 298.15K 
HF Energy-237.381833
Nuclear repulsion energy70.636704
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/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVQZ
ABC
2.26280 0.37145 0.32394

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.506 0.000
H2 -0.716 1.293 0.000
F3 0.030 -0.241 1.088
F4 0.030 -0.241 -1.088

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08401.31981.3198
H21.08402.02292.0229
F31.31982.02292.1762
F41.31982.02292.1762

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 114.248 H2 C1 F4 114.248
F3 C1 F4 111.062
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability