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

using model chemistry: CCSD=FULL/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at CCSD=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-598.134007
Energy at 298.15K 
HF Energy-597.393223
Nuclear repulsion energy94.170958
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 CCSD=FULL/6-311+G(3df,2p)
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 3230 3230 4.77      
2 A 1340 1340 58.84      
3 A 1216 1216 184.39      
4 A 882 882 58.29      
5 A 750 750 16.14      
6 A 421 421 1.81      

Unscaled Zero Point Vibrational Energy (zpe) 3919.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3919.1 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 CCSD=FULL/6-311+G(3df,2p)
ABC
1.97000 0.19892 0.18182

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.535 0.543 -0.128
H2 0.719 1.497 0.343
F3 1.510 -0.337 0.026
Cl4 -1.031 -0.101 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.08001.32281.6981
H21.08002.02292.3926
F31.32282.02292.5518
Cl41.69812.39262.5518

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 114.303 H2 C1 Cl4 117.167
F3 C1 Cl4 114.717
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability