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

using model chemistry: MP3=FULL/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 MP3=FULL/cc-pVDZ
 hartrees
Energy at 0K-1056.857959
Energy at 298.15K 
HF Energy-1056.252716
Nuclear repulsion energy198.656039
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 MP3=FULL/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' 1232 1159 258.45      
2 A' 643 604 12.92      
3 A' 475 446 1.50      
4 A' 288 271 0.07      
5 A" 950 893 291.46      
6 A" 390 366 0.73      

Unscaled Zero Point Vibrational Energy (zpe) 1988.5 cm-1
Scaled (by 0.9403) Zero Point Vibrational Energy (zpe) 1869.8 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 MP3=FULL/cc-pVDZ
ABC
0.24617 0.10911 0.07662

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.161 0.446 0.000
F2 -0.715 1.441 0.000
Cl3 0.161 -0.460 1.479
Cl4 0.161 -0.460 -1.479

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32621.73441.7344
F21.32622.56322.5632
Cl31.73442.56322.9584
Cl41.73442.56322.9584

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 113.077 F2 C1 Cl4 113.077
Cl3 C1 Cl4 117.041
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability