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

using model chemistry: CCD/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 CCD/6-31G
 hartrees
Energy at 0K-695.986493
Energy at 298.15K-695.987812
HF Energy-695.543984
Nuclear repulsion energy179.710623
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 CCD/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' 927 889 89.45      
2 A' 768 737 67.13      
3 A' 308 296 35.72      
4 A' 217 208 17.92      
5 A" 991 950 1169.43      
6 A" 377 362 5.50      

Unscaled Zero Point Vibrational Energy (zpe) 1793.5 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 1720.9 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 CCD/6-31G
ABC
0.35885 0.15016 0.11253

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.352 -0.285 0.000
F2 1.329 0.034 0.000
F3 -0.352 0.237 1.682
F4 -0.352 0.237 -1.682

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.71121.76131.7613
F21.71122.38712.3871
F31.76132.38713.3647
F41.76132.38713.3647

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 86.841 F2 S1 F4 86.841
F3 S1 F4 145.556
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability