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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-597.854160
Energy at 298.15K 
HF Energy-597.350567
Nuclear repulsion energy92.673903
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/aug-cc-pVDZ
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 3207 3207 5.98      
2 A 1299 1299 49.80      
3 A 1154 1154 194.04      
4 A 865 865 49.94      
5 A 774 774 26.59      
6 A 406 406 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 3852.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3852.0 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/aug-cc-pVDZ
ABC
1.88194 0.19336 0.17658

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.542 0.558 -0.136
H2 0.726 1.510 0.372
F3 1.532 -0.345 0.027
Cl4 -1.045 -0.103 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09451.34921.7259
H21.09452.05122.4226
F31.34922.05122.5880
Cl41.72592.42262.5880

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 113.743 H2 C1 Cl4 116.617
F3 C1 Cl4 114.055
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability