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

using model chemistry: CCD/aug-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/aug-cc-pVDZ
 hartrees
Energy at 0K-696.538110
Energy at 298.15K-696.539335
HF Energy-695.761913
Nuclear repulsion energy187.015317
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/aug-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' 864 833 102.40      
2 A' 606 584 14.46      
3 A' 345 333 16.17      
4 A' 183 176 10.69      
5 A" 743 716 596.22      
6 A" 439 423 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 1589.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 1533.2 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/aug-cc-pVDZ
ABC
0.43102 0.15610 0.11726

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.329 -0.204 0.000
F2 1.243 0.148 0.000
F3 -0.329 0.108 1.673
F4 -0.329 0.108 -1.673

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.61101.70161.7016
F21.61102.29582.2958
F31.70162.29583.3456
F41.70162.29583.3456

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 87.699 F2 S1 F4 87.699
F3 S1 F4 158.867
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability