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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-1051.369710
Energy at 298.15K 
HF Energy-1051.055618
Nuclear repulsion energy187.686967
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/3-21G
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' 1196 1159 180.66      
2 A' 520 504 28.25      
3 A' 387 375 4.40      
4 A' 236 228 0.47      
5 A" 748 725 256.41      
6 A" 318 309 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1702.1 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1649.7 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/3-21G
ABC
0.22012 0.09725 0.06852

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.173 0.526 0.000
F2 -0.771 1.500 0.000
Cl3 0.173 -0.490 1.565
Cl4 0.173 -0.490 -1.565

Atom - Atom Distances (Å)
  C1 F2 Cl3 Cl4
C11.35611.86641.8664
F21.35612.70202.7020
Cl31.86642.70203.1310
Cl41.86642.70203.1310

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 113.008 F2 C1 Cl4 113.008
Cl3 C1 Cl4 114.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability