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

using model chemistry: HF/6-31G

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/6-31G
 hartrees
Energy at 0K-496.837129
Energy at 298.15K-496.836858
HF Energy-496.837129
Nuclear repulsion energy44.694993
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/6-31G
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 824 744 40.76      

Unscaled Zero Point Vibrational Energy (zpe) 412.2 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 372.2 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 HF/6-31G
B
0.48665

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.614
F2 0.000 0.000 -1.091

Atom - Atom Distances (Å)
  S1 F2
S11.7049
F21.7049

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/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.483      
2 F -0.483      


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 2.214 2.214
CHELPG 0.000 0.000 2.184 2.184
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.778 0.000 0.000
y 0.000 -16.124 0.000
z 0.000 0.000 -18.091
Traceless
 xyz
x -1.670 0.000 0.000
y 0.000 2.311 0.000
z 0.000 0.000 -0.641
Polar
3z2-r2-1.281
x2-y2-2.654
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.902 0.000 0.000
y 0.000 1.210 0.000
z 0.000 0.000 2.886


<r2> (average value of r2) Å2
<r2> 27.776
(<r2>)1/2 5.270