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All results from a given calculation for SF3 (Sulfur trifluoride)

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-696.408111
Energy at 298.15K-696.409255
HF Energy-695.711971
Nuclear repulsion energy187.373476
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/6-31+G**
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' 842 796 113.67      
2 A' 580 548 13.36      
3 A' 347 328 18.26      
4 A' 158 150 11.95      
5 A" 711 672 575.17      
6 A" 444 420 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 1541.0 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 1456.8 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 QCISD/6-31+G**
ABC
0.43735 0.15622 0.11729

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.326 -0.201 0.000
F2 1.232 0.192 0.000
F3 -0.326 0.083 1.675
F4 -0.326 0.083 -1.675

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60731.69841.6984
F21.60732.29022.2902
F31.69842.29023.3490
F41.69842.29023.3490

picture of Sulfur trifluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 F3 87.659 F2 S1 F4 87.659
F3 S1 F4 160.749
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability