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

using model chemistry: CCSD(T)=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-237.792216
Energy at 298.15K-237.793474
HF Energy-237.276636
Nuclear repulsion energy69.766266
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/cc-pVDZ
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' 3148 3032        
2 A' 1182 1138        
3 A' 1033 995        
4 A' 548 528        
5 A" 1367 1316        
6 A" 1216 1171        

Unscaled Zero Point Vibrational Energy (zpe) 4246.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 4090.6 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/cc-pVDZ
ABC
2.22943 0.36105 0.31556

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.509 0.000
H2 -0.734 1.303 0.000
F3 0.031 -0.242 1.104
F4 0.031 -0.242 -1.104

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.10201.33491.3349
H21.10202.04652.0465
F31.33492.04652.2071
F41.33492.04652.2071

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 113.899 H2 C1 F4 113.899
F3 C1 F4 111.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability