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

using model chemistry: CISD/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 CISD/daug-cc-pVDZ
 hartrees
Energy at 0K-237.786427
Energy at 298.15K 
HF Energy-237.298102
Nuclear repulsion energy69.998022
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 CISD/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' 3254 3254 17.90      
2 A' 1194 1194 104.30      
3 A' 1054 1054 6.20      
4 A' 551 551 5.31      
5 A" 1376 1376 62.19      
6 A" 1221 1221 251.17      

Unscaled Zero Point Vibrational Energy (zpe) 4325.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4325.2 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 CISD/daug-cc-pVDZ
ABC
2.21997 0.36487 0.31817

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.030 0.512 0.000
H2 -0.724 1.300 0.000
F3 0.030 -0.243 1.098
F4 0.030 -0.243 -1.098

Atom - Atom Distances (Å)
  C1 H2 F3 F4
C11.09081.33241.3324
H21.09082.03852.0385
F31.33242.03852.1957
F41.33242.03852.1957

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 114.173 H2 C1 F4 114.173
F3 C1 F4 110.963
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability