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

using model chemistry: CCD/daug-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 CCD/daug-cc-pVDZ
 hartrees
Energy at 0K-237.830682
Energy at 298.15K 
HF Energy-237.297475
Nuclear repulsion energy69.622791
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 CCD/daug-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' 3178 3178 17.94      
2 A' 1167 1167 99.26      
3 A' 1029 1029 5.58      
4 A' 540 540 4.99      
5 A" 1347 1347 62.76      
6 A" 1195 1195 239.53      

Unscaled Zero Point Vibrational Energy (zpe) 4228.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4228.2 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 CCD/daug-cc-pVDZ
ABC
2.19745 0.36090 0.31474

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/daug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.514 0.000
H2 -0.728 1.308 0.000
F3 0.030 -0.244 1.104
F4 0.030 -0.244 -1.104

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09771.33941.3394
H21.09772.05012.0501
F31.33942.05012.2077
F41.33942.05012.2077

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 114.174 H2 C1 F4 114.174
F3 C1 F4 111.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability