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All results from a given calculation for SF (Monosulfur monofluoride)

using model chemistry: SVWN/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at SVWN/3-21G
 hartrees
Energy at 0K-493.939404
Energy at 298.15K-493.939130
HF Energy-493.939404
Nuclear repulsion energy44.940405
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 SVWN/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 810 795 10.19      

Unscaled Zero Point Vibrational Energy (zpe) 404.8 cm-1
Scaled (by 0.9819) Zero Point Vibrational Energy (zpe) 397.4 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 SVWN/3-21G
B
0.49201

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.610
F2 0.000 0.000 -1.085

Atom - Atom Distances (Å)
  S1 F2
S11.6956
F21.6956

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.229      
2 F -0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.608 0.608
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.756 0.000 0.000
y 0.000 -16.449 0.000
z 0.000 0.000 -16.796
Traceless
 xyz
x -2.133 0.000 0.000
y 0.000 1.326 0.000
z 0.000 0.000 0.807
Polar
3z2-r21.613
x2-y2-2.306
xy0.000
xz0.000
yz0.000


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


<r2> (average value of r2) Å2
<r2> 27.387
(<r2>)1/2 5.233