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All results from a given calculation for SFCl (Sulfur chloride fluoride)

using model chemistry: MP4=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-957.246069
Energy at 298.15K-957.246581
HF Energy-956.498290
Nuclear repulsion energy147.023902
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=FULL/cc-pVTZ
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' 790 761        
2 A' 552 531        
3 A' 269 259        

Unscaled Zero Point Vibrational Energy (zpe) 805.7 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 775.8 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=FULL/cc-pVTZ
ABC
0.72277 0.15378 0.12680

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.826 0.000
F2 1.575 0.445 0.000
Cl3 -0.834 -1.013 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.62112.0196
F21.62112.8161
Cl32.01962.8161

picture of Sulfur chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 Cl3 100.770
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability