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

using model chemistry: MP2/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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-696.846422
Energy at 298.15K-696.847664
HF Energy-695.876273
Nuclear repulsion energy190.312112
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 MP2/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' 862 821 106.13      
2 A' 584 556 14.09      
3 A' 361 344 13.48      
4 A' 185 176 7.69      
5 A" 715 681 579.92      
6 A" 467 445 0.76      

Unscaled Zero Point Vibrational Energy (zpe) 1586.1 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1511.4 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 MP2/aug-cc-pVTZ
ABC
0.45181 0.16082 0.12087

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.322 -0.189 0.000
F2 1.217 0.157 0.000
F3 -0.322 0.090 1.650
F4 -0.322 0.090 -1.650

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.57761.67381.6738
F21.57762.25762.2576
F31.67382.25763.3008
F41.67382.25763.3008

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 87.899 F2 S1 F4 87.899
F3 S1 F4 160.793
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability