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

using model chemistry: MP4/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 MP4/aug-cc-pVDZ
 hartrees
Energy at 0K-597.858889
Energy at 298.15K 
HF Energy-597.349941
Nuclear repulsion energy92.249195
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 MP4/6-31G*
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 3210 3135        
2 A 1347 1316        
3 A 1187 1160        
4 A 893 872        
5 A 794 776        
6 A 405 396        

Unscaled Zero Point Vibrational Energy (zpe) 3917.8 cm-1
Scaled (by 0.9769) Zero Point Vibrational Energy (zpe) 3827.3 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 MP4/aug-cc-pVDZ
ABC
1.86061 0.19171 0.17508

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.541 0.563 -0.139
H2 0.724 1.510 0.383
F3 1.540 -0.345 0.028
Cl4 -1.049 -0.105 0.012

Atom - Atom Distances (Å)
  C1 H2 F3 Cl4
C11.09731.35981.7312
H21.09732.05782.4268
F31.35982.05782.5997
Cl41.73122.42682.5997

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 113.320 H2 C1 Cl4 116.384
F3 C1 Cl4 113.965
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability