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

using model chemistry: MP2=FULL/6-311G**

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/6-311G**
 hartrees
Energy at 0K-696.721212
Energy at 298.15K-696.722426
HF Energy-695.783537
Nuclear repulsion energy188.631151
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/6-311G**
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' 823 781 108.93      
2 A' 571 542 17.11      
3 A' 350 332 20.37      
4 A' 200 190 13.58      
5 A" 712 675 502.28      
6 A" 448 425 1.71      

Unscaled Zero Point Vibrational Energy (zpe) 1552.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1472.3 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/6-311G**
ABC
0.43464 0.15900 0.11920

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.185 0.000
F2 1.244 0.072 0.000
F3 -0.329 0.128 1.657
F4 -0.329 0.128 -1.657

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.59381.68631.6863
F21.59382.28552.2855
F31.68632.28553.3140
F41.68632.28553.3140

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 88.292 F2 S1 F4 88.292
F3 S1 F4 158.624
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability