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

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-696.608528
Energy at 298.15K-696.609680
HF Energy-695.829742
Nuclear repulsion energy187.716696
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 ROMP2/TZVP
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' 834 834        
2 A' 567 567        
3 A' 347 347        
4 A' 168 168        
5 A" 686 686        
6 A" 451 451        

Unscaled Zero Point Vibrational Energy (zpe) 1526.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1526.2 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 ROMP2/TZVP
ABC
0.43167 0.15718 0.11811

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.330 -0.190 0.000
F2 1.247 0.075 0.000
F3 -0.330 0.131 1.666
F4 -0.330 0.131 -1.666

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.59871.69671.6967
F21.59872.29452.2945
F31.69672.29453.3320
F41.69672.29453.3320

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 88.205 F2 S1 F4 88.205
F3 S1 F4 158.181
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability