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

using model chemistry: MP2/CEP-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 MP2/CEP-31G*
 hartrees
Energy at 0K-82.043778
Energy at 298.15K-82.044942
HF Energy-81.403660
Nuclear repulsion energy70.012752
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/CEP-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' 825 783 112.54      
2 A' 578 549 14.96      
3 A' 342 325 17.07      
4 A' 178 169 11.60      
5 A" 745 707 576.80      
6 A" 443 420 1.18      

Unscaled Zero Point Vibrational Energy (zpe) 1555.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1476.8 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 MP2/CEP-31G*
ABC
0.43227 0.15476 0.11592

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.330 -0.188 0.000
F2 1.245 0.169 0.000
F3 -0.330 0.083 1.683
F4 -0.330 0.083 -1.683

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.61501.70511.7051
F21.61502.30692.3069
F31.70512.30693.3668
F41.70512.30693.3668

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 87.987 F2 S1 F4 87.987
F3 S1 F4 161.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability