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

using model chemistry: CCSD(T)=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/6-31G*
 hartrees
Energy at 0K-696.398181
Energy at 298.15K-696.399453
HF Energy-695.693384
Nuclear repulsion energy189.175685
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 CCSD(T)=FULL/6-31G*
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' 863 838        
2 A' 626 608        
3 A' 363 352        
4 A' 190 185        
5 A" 792 768        
6 A" 456 442        

Unscaled Zero Point Vibrational Energy (zpe) 1644.2 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 1596.0 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 CCSD(T)=FULL/6-31G*
ABC
0.43069 0.16144 0.12077

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.328 -0.213 0.000
F2 1.241 0.124 0.000
F3 -0.328 0.127 1.642
F4 -0.328 0.127 -1.642

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60481.67671.6767
F21.60482.27122.2712
F31.67672.27123.2838
F41.67672.27123.2838

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 87.566 F2 S1 F4 87.566
F3 S1 F4 156.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability