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

using model chemistry: PBEPBE/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 PBEPBE/6-31+G**
 hartrees
Energy at 0K-957.716932
Energy at 298.15K-957.717346
HF Energy-957.716932
Nuclear repulsion energy143.992428
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 PBEPBE/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' 728 719 107.51      
2 A' 508 502 53.84      
3 A' 242 240 2.23      

Unscaled Zero Point Vibrational Energy (zpe) 738.9 cm-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 730.4 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 PBEPBE/6-31+G**
ABC
0.70211 0.14673 0.12137

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.833 0.000
F2 1.624 0.458 0.000
Cl3 -0.860 -1.026 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.66652.0480
F21.66652.8930
Cl32.04802.8930

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 101.817
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.316      
2 F -0.293      
3 Cl -0.023      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.977 0.535 0.000 1.114
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.285 -0.219 0.000
y -0.219 -28.406 0.000
z 0.000 0.000 -31.645
Traceless
 xyz
x -1.259 -0.219 0.000
y -0.219 3.059 0.000
z 0.000 0.000 -1.800
Polar
3z2-r2-3.599
x2-y2-2.879
xy-0.219
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.998 1.330 0.000
y 1.330 5.689 0.000
z 0.000 0.000 3.344


<r2> (average value of r2) Å2
<r2> 86.190
(<r2>)1/2 9.284