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All results from a given calculation for SFCl (Sulfur chloride fluoride)

using model chemistry: TPSSh/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/6-31+G**
 hartrees
Energy at 0K-958.186989
Energy at 298.15K-958.187440
HF Energy-958.186989
Nuclear repulsion energy145.157084
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 TPSSh/6-31+G**
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' 763 734 109.30      
2 A' 521 501 54.07      
3 A' 252 243 2.62      

Unscaled Zero Point Vibrational Energy (zpe) 768.0 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 739.2 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 TPSSh/6-31+G**
ABC
0.70656 0.14973 0.12355

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.831 0.000
F2 1.605 0.448 0.000
Cl3 -0.850 -1.020 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.65002.0369
F21.65002.8599
Cl32.03692.8599

picture of Sulfur chloride fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 S1 Cl3 101.217
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.323      
2 F -0.292      
3 Cl -0.030      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.950 0.610 0.000 1.129
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.760 1.266 0.000
y 1.266 5.495 0.000
z 0.000 0.000 3.170


<r2> (average value of r2) Å2
<r2> 84.903
(<r2>)1/2 9.214