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

using model chemistry: MP4/cc-pV(T+d)Z

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/cc-pV(T+d)Z
 hartrees
Energy at 0K-696.865604
Energy at 298.15K-696.866835
HF Energy-695.876619
Nuclear repulsion energy190.971736
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/cc-pV(T+d)Z
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' 847 847        
2 A' 579 579        
3 A' 364 364        
4 A' 175 175        
5 A" 730 730        
6 A" 467 467        

Unscaled Zero Point Vibrational Energy (zpe) 1581.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1581.1 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 MP4/cc-pV(T+d)Z
ABC
0.45279 0.16239 0.12156

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.323 -0.179 0.000
F2 1.219 0.152 0.000
F3 -0.323 0.083 1.643
F4 -0.323 0.083 -1.643

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.57661.66431.6643
F21.57662.25432.2543
F31.66432.25433.2870
F41.66432.25433.2870

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 88.103 F2 S1 F4 88.103
F3 S1 F4 161.842
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability