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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-692.482675
Energy at 298.15K-692.484001
HF Energy-692.097351
Nuclear repulsion energy184.784888
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 CID/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' 884 823 40.39      
2 A' 689 642 21.36      
3 A' 322 300 28.57      
4 A' 253 236 17.30      
5 A" 838 780 348.08      
6 A" 392 365 8.21      

Unscaled Zero Point Vibrational Energy (zpe) 1688.8 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 1573.2 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 CID/3-21G
ABC
0.37800 0.15867 0.11939

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.341 -0.283 0.000
F2 1.290 0.016 0.000
F3 -0.341 0.244 1.634
F4 -0.341 0.244 -1.634

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.65871.71671.7167
F21.65872.32012.3201
F31.71672.32013.2675
F41.71672.32013.2675

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 86.826 F2 S1 F4 86.826
F3 S1 F4 144.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability