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: QCISD(T)/daug-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 QCISD(T)/daug-cc-pVTZ
 hartrees
Energy at 0K-957.188451
Energy at 298.15K-957.188948
HF Energy-956.502938
Nuclear repulsion energy146.913073
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 QCISD(T)/daug-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' 787 787        
2 A' 544 544        
3 A' 268 268        

Unscaled Zero Point Vibrational Energy (zpe) 799.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 799.3 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 QCISD(T)/daug-cc-pVTZ
ABC
0.71167 0.15448 0.12693

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.832 0.000
F2 1.574 0.433 0.000
Cl3 -0.833 -1.012 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.62332.0235
F21.62332.8072
Cl32.02352.8072

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 100.088
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability