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

using model chemistry: QCISD(T)/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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-238.039665
Energy at 298.15K 
HF Energy-237.374207
Nuclear repulsion energy70.232949
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 QCISD(T)/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' 3153 3153        
2 A' 1188 1188        
3 A' 1041 1041        
4 A' 553 553        
5 A" 1362 1362        
6 A" 1215 1215        

Unscaled Zero Point Vibrational Energy (zpe) 4256.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4256.3 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 QCISD(T)/Def2TZVPP
ABC
2.24535 0.36670 0.32007

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.509 0.000
H2 -0.723 1.292 0.000
F3 0.030 -0.241 1.095
F4 0.030 -0.241 -1.095

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08601.32771.3277
H21.08602.02902.0290
F31.32772.02902.1902
F41.32772.02902.1902

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 114.036 H2 C1 F4 114.036
F3 C1 F4 111.139
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability