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

using model chemistry: HF/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 HF/3-21G
 hartrees
Energy at 0K-494.408670
Energy at 298.15K-494.408416
HF Energy-494.408670
Nuclear repulsion energy45.800010
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 HF/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 875 793 25.69      

Unscaled Zero Point Vibrational Energy (zpe) 437.7 cm-1
Scaled (by 0.9056) Zero Point Vibrational Energy (zpe) 396.4 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 HF/3-21G
B
0.51101

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.599
F2 0.000 0.000 -1.065

Atom - Atom Distances (Å)
  S1 F2
S11.6638
F21.6638

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.430      
2 F -0.430      


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 1.677 1.677
CHELPG 0.000 0.000 1.652 1.652
AIM        
ESP 0.000 0.000 1.636 1.636


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.657 0.000 0.000
y 0.000 -16.047 0.000
z 0.000 0.000 -17.894
Traceless
 xyz
x -1.686 0.000 0.000
y 0.000 2.229 0.000
z 0.000 0.000 -0.542
Polar
3z2-r2-1.085
x2-y2-2.610
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.718 0.000 0.000
y 0.000 1.123 0.000
z 0.000 0.000 2.505


<r2> (average value of r2) Å2
<r2> 26.895
(<r2>)1/2 5.186