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

using model chemistry: CCSD(T)=FULL/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-237.854853
Energy at 298.15K-237.856083
HF Energy-237.295362
Nuclear repulsion energy69.256975
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/aug-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' 3158 3067        
2 A' 1139 1106        
3 A' 1014 985        
4 A' 526 511        
5 A" 1319 1281        
6 A" 1160 1127        

Unscaled Zero Point Vibrational Energy (zpe) 4158.1 cm-1
Scaled (by 0.9712) Zero Point Vibrational Energy (zpe) 4038.3 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 CCSD(T)=FULL/aug-cc-pVDZ
ABC
2.16798 0.35751 0.31170

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.031 0.520 0.000
H2 -0.737 1.306 0.000
F3 0.031 -0.246 1.109
F4 0.031 -0.246 -1.109

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09911.34751.3475
H21.09912.05612.0561
F31.34752.05612.2180
F41.34752.05612.2180

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 113.980 H2 C1 F4 113.980
F3 C1 F4 110.768
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability