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

using model chemistry: QCISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-311G*
 hartrees
Energy at 0K-1056.911381
Energy at 298.15K 
HF Energy-1056.285758
Nuclear repulsion energy199.263761
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 QCISD/6-311G*
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' 1208 1157 249.33      
2 A' 639 611 11.49      
3 A' 469 449 1.40      
4 A' 296 284 0.01      
5 A" 958 917 303.18      
6 A" 393 377 0.98      

Unscaled Zero Point Vibrational Energy (zpe) 1981.2 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 1896.8 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 QCISD/6-311G*
ABC
0.24838 0.10957 0.07703

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.160 0.435 0.000
F2 -0.710 1.438 0.000
Cl3 0.160 -0.457 1.476
Cl4 0.160 -0.457 -1.476

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.32751.72531.7253
F21.32752.55522.5552
Cl31.72532.55522.9526
Cl41.72532.55522.9526

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 113.005 F2 C1 Cl4 113.005
Cl3 C1 Cl4 117.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability