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: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-957.238509
Energy at 298.15K-957.239059
HF Energy-956.503488
Nuclear repulsion energy148.310280
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 MP3=FULL/aug-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' 835 835 105.69      
2 A' 564 564 42.26      
3 A' 282 282 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 840.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 840.1 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 MP3=FULL/aug-cc-pVTZ
ABC
0.72567 0.15737 0.12932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.827 0.000
F2 1.553 0.432 0.000
Cl3 -0.822 -1.007 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.60272.0098
F21.60272.7778
Cl32.00982.7778

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 99.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability