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

using model chemistry: CCSD(T)=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-696.970331
Energy at 298.15K-696.971542
HF Energy-695.876850
Nuclear repulsion energy190.874205
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 CCSD(T)=FULL/aug-cc-pVTZ
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' 863 831        
2 A' 586 564        
3 A' 370 356        
4 A' 155 149        
5 A" 718 692        
6 A" 472 455        

Unscaled Zero Point Vibrational Energy (zpe) 1581.3 cm-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 1523.9 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 CCSD(T)=FULL/aug-cc-pVTZ
ABC
0.45899 0.16150 0.12137

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.317 -0.198 0.000
F2 1.198 0.232 0.000
F3 -0.317 0.059 1.649
F4 -0.317 0.059 -1.649

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.57541.66861.6686
F21.57542.24612.2461
F31.66862.24613.2973
F41.66862.24613.2973

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 87.589 F2 S1 F4 87.589
F3 S1 F4 162.270
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability