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

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-696.367255
Energy at 298.15K-696.368532
HF Energy-695.693434
Nuclear repulsion energy189.237849
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 QCISD/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 870 828 93.22      
2 A' 627 598 13.10      
3 A' 367 350 16.91      
4 A' 186 177 8.99      
5 A" 789 752 421.41      
6 A" 460 438 2.75      

Unscaled Zero Point Vibrational Energy (zpe) 1649.9 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 1571.2 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 QCISD/6-31G*
ABC
0.43285 0.16132 0.12077

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.327 -0.214 0.000
F2 1.237 0.139 0.000
F3 -0.327 0.121 1.643
F4 -0.327 0.121 -1.643

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.60361.67691.6769
F21.60362.26852.2685
F31.67692.26853.2860
F41.67692.26853.2860

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 87.471 F2 S1 F4 87.471
F3 S1 F4 156.914
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability