return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/3-21G
 hartrees
Energy at 0K-951.933205
Energy at 298.15K-951.933494
HF Energy-951.687976
Nuclear repulsion energy133.511704
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 MP2=FULL/3-21G
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' 766 732 30.22      
2 A' 423 404 16.87      
3 A' 193 184 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 691.0 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 659.8 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 MP2=FULL/3-21G
ABC
0.64188 0.12243 0.10282

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.926 0.000
F2 1.671 0.596 0.000
Cl3 -0.885 -1.188 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.70372.2916
F21.70373.1173
Cl32.29163.1173

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 101.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability