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

using model chemistry: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-696.539297
Energy at 298.15K-696.540577
HF Energy-695.784790
Nuclear repulsion energy189.825926
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 CCD/6-311G**
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' 840 802 105.86      
2 A' 588 562 18.20      
3 A' 367 350 23.20      
4 A' 217 207 14.44      
5 A" 709 677 497.32      
6 A" 460 440 2.12      

Unscaled Zero Point Vibrational Energy (zpe) 1590.4 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1519.0 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 CCD/6-311G**
ABC
0.43279 0.16200 0.12160

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 -0.328 -0.202 0.000
F2 1.239 0.052 0.000
F3 -0.328 0.154 1.637
F4 -0.328 0.154 -1.637

Atom - Atom Distances (Å)
  S1 F2 F3 F4
S11.58771.67551.6755
F21.58772.26882.2688
F31.67552.26883.2747
F41.67552.26883.2747

picture of Sulfur trifluoride state 1 conformation 1
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