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

using model chemistry: CCD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/cc-pVDZ
 hartrees
Energy at 0K-696.423545
Energy at 298.15K-696.424849
HF Energy-695.715416
Nuclear repulsion energy187.701073
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 CCD/cc-pVDZ
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' 858 821 96.31      
2 A' 623 596 15.67      
3 A' 358 342 19.66      
4 A' 213 204 12.52      
5 A" 780 747 472.46      
6 A" 444 425 2.85      

Unscaled Zero Point Vibrational Energy (zpe) 1638.0 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 1567.1 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 CCD/cc-pVDZ
ABC
0.42213 0.15893 0.11872

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.333 -0.199 0.000
F2 1.258 0.072 0.000
F3 -0.333 0.141 1.655
F4 -0.333 0.141 -1.655

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.61381.68951.6895
F21.61382.29662.2966
F31.68952.29663.3098
F41.68952.29663.3098

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 88.058 F2 S1 F4 88.058
F3 S1 F4 156.762
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability