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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-696.416680
Energy at 298.15K-696.417860
HF Energy-695.712118
Nuclear repulsion energy187.406503
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/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' 844 793 120.67      
2 A' 581 545 16.12      
3 A' 340 319 17.70      
4 A' 184 173 12.67      
5 A" 726 681 617.20      
6 A" 440 413 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 1557.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1462.4 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/6-31+G**
ABC
0.43510 0.15642 0.11726

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.188 0.000
F2 1.242 0.143 0.000
F3 -0.329 0.095 1.673
F4 -0.329 0.095 -1.673

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60561.69721.6972
F21.60562.29582.2958
F31.69722.29583.3467
F41.69722.29583.3467

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 88.029 F2 S1 F4 88.029
F3 S1 F4 160.784
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability