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

using model chemistry: MP4=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4=FULL/3-21G
 hartrees
Energy at 0K-692.548271
Energy at 298.15K-692.549582
HF Energy-692.096294
Nuclear repulsion energy183.639554
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 MP4=FULL/3-21G
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' 859 841        
2 A' 718 703        
3 A' 316 309        
4 A' 224 219        
5 A" 993 972        
6 A" 381 373        

Unscaled Zero Point Vibrational Energy (zpe) 1745.4 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 1708.4 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 MP4=FULL/3-21G
ABC
0.37262 0.15739 0.11805

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.344 -0.293 0.000
F2 1.300 0.057 0.000
F3 -0.344 0.232 1.641
F4 -0.344 0.232 -1.641

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.68111.72291.7229
F21.68112.32972.3297
F31.72292.32973.2822
F41.72292.32973.2822

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 86.366 F2 S1 F4 86.366
F3 S1 F4 144.539
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability