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

using model chemistry: MP2=FULL/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-696.558553
Energy at 298.15K-696.559694
HF Energy-695.760071
Nuclear repulsion energy185.639245
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 MP2=FULL/aug-cc-pVDZ
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' 841 815 104.70      
2 A' 582 564 12.02      
3 A' 326 316 13.85      
4 A' 167 162 10.64      
5 A" 734 711 590.87      
6 A" 424 411 0.57      

Unscaled Zero Point Vibrational Energy (zpe) 1536.4 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1489.1 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 MP2=FULL/aug-cc-pVDZ
ABC
0.43194 0.15289 0.11466

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.330 -0.186 0.000
F2 1.245 0.186 0.000
F3 -0.330 0.072 1.695
F4 -0.330 0.072 -1.695

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.61841.71431.7143
F21.61842.31642.3164
F31.71432.31643.3895
F41.71432.31643.3895

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 88.014 F2 S1 F4 88.014
F3 S1 F4 162.674
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability