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

using model chemistry: CID/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 CID/6-311+G(3df,2p)
 hartrees
Energy at 0K-597.925042
Energy at 298.15K 
HF Energy-597.393417
Nuclear repulsion energy94.480506
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 CID/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 3299 3048 4.79      
2 A 1377 1273 65.59      
3 A 1252 1157 190.78      
4 A 903 835 58.60      
5 A 787 727 20.30      
6 A 430 397 2.02      

Unscaled Zero Point Vibrational Energy (zpe) 4024.1 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 3718.2 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 CID/6-311+G(3df,2p)
ABC
1.98121 0.20026 0.18304

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.537 0.541 -0.128
H2 0.720 1.488 0.346
F3 1.503 -0.337 0.026
Cl4 -1.028 -0.100 0.011

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.07491.31511.6967
H21.07492.01212.3856
F31.31512.01212.5422
Cl41.69672.38562.5422

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 114.302 H2 C1 Cl4 117.017
F3 C1 Cl4 114.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability