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

using model chemistry: M06-2X/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at M06-2X/STO-3G
 hartrees
Energy at 0K-947.357975
Energy at 298.15K-947.358472
HF Energy-947.357975
Nuclear repulsion energy142.473104
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 M06-2X/STO-3G
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' 964 964 13.22      
2 A' 606 606 25.99      
3 A' 273 273 3.90      

Unscaled Zero Point Vibrational Energy (zpe) 921.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 921.3 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 M06-2X/STO-3G
ABC
0.64762 0.14736 0.12004

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.881 0.000
F2 1.595 0.427 0.000
Cl3 -0.844 -1.055 0.000

Atom - Atom Distances (Å)
  S1 F2 Cl3
S11.65822.1121
F21.65822.8538
Cl32.11212.8538

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 97.661
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.361      
2 F -0.119      
3 Cl -0.242      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.740 1.948 0.000 2.084
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.416 -0.723 0.000
y -0.723 -26.470 0.000
z 0.000 0.000 -26.986
Traceless
 xyz
x -0.688 -0.723 0.000
y -0.723 0.730 0.000
z 0.000 0.000 -0.043
Polar
3z2-r2-0.086
x2-y2-0.945
xy-0.723
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.360 1.173 0.000
y 1.173 2.937 0.000
z 0.000 0.000 0.168


<r2> (average value of r2) Å2
<r2> 84.823
(<r2>)1/2 9.210