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All results from a given calculation for CHFCl (Chlorofluoromethyl radical)

using model chemistry: CISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CISD/Def2TZVPP
 hartrees
Energy at 0K-597.936151
Energy at 298.15K 
HF Energy-597.401962
Nuclear repulsion energy94.270091
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/Def2TZVPP
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 3304 3304 6.96      
2 A 1376 1376 69.74      
3 A 1250 1250 190.42      
4 A 897 897 56.70      
5 A 785 785 24.95      
6 A 427 427 1.80      

Unscaled Zero Point Vibrational Energy (zpe) 4019.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4019.2 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/Def2TZVPP
ABC
1.97816 0.19919 0.18213

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/Def2TZVPP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.542 -0.128
H2 0.718 1.488 0.346
F3 1.508 -0.337 0.026
Cl4 -1.030 -0.100 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07371.31921.6995
H21.07372.01472.3859
F31.31922.01472.5495
Cl41.69952.38592.5495

picture of Chlorofluoromethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H2 C1 F3 114.299 H2 C1 Cl4 116.908
F3 C1 Cl4 114.664
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability