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

using model chemistry: QCISD(T)=FULL/6-31+G**

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)=FULL/6-31+G**
 hartrees
Energy at 0K-237.775050
Energy at 298.15K 
HF Energy-237.276323
Nuclear repulsion energy69.466361
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)=FULL/6-31+G**
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' 3219 3219 0.00      
2 A' 1161 1161 0.00      
3 A' 1053 1053 0.00      
4 A' 532 532 0.00      
5 A" 1356 1356 0.00      
6 A" 1185 1185 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4252.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4252.9 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)=FULL/6-31+G**
ABC
2.19376 0.35874 0.31322

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.519 0.000
H2 -0.738 1.285 0.000
F3 0.031 -0.244 1.107
F4 0.031 -0.244 -1.107

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.08541.34451.3445
H21.08542.03832.0383
F31.34452.03832.2140
F41.34452.03832.2140

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 113.607 H2 C1 F4 113.607
F3 C1 F4 110.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability