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All results from a given calculation for CFCl2 (dichlorofluoromethyl radical)

using model chemistry: CID/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/daug-cc-pVTZ
 hartrees
Energy at 0K-1057.024428
Energy at 298.15K 
HF Energy-1056.338086
Nuclear repulsion energy201.352906
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 CID/daug-cc-pVTZ
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' 1271 1271 232.35      
2 A' 656 656 8.44      
3 A' 485 485 1.14      
4 A' 297 297 0.02      
5 A" 997 997 269.16      
6 A" 404 404 1.34      

Unscaled Zero Point Vibrational Energy (zpe) 2055.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2055.1 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 CID/daug-cc-pVTZ
ABC
0.25312 0.11196 0.07862

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.156 0.432 0.000
F2 -0.694 1.429 0.000
Cl3 0.156 -0.454 1.461
Cl4 0.156 -0.454 -1.461

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.31021.70831.7083
F21.31022.53032.5303
Cl31.70832.53032.9211
Cl41.70832.53032.9211

picture of dichlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 C1 Cl3 113.253 F2 C1 Cl4 113.253
Cl3 C1 Cl4 117.518
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability