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

using model chemistry: SVWN/6-311G**

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/6-311G**
 hartrees
Energy at 0K-496.493569
Energy at 298.15K-496.493294
HF Energy-496.493569
Nuclear repulsion energy46.903270
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/6-311G**
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 804 796 51.94      

Unscaled Zero Point Vibrational Energy (zpe) 402.0 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 397.8 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/6-311G**
B
0.53593

See section I.F.4 to change rotational constant units
Geometric Data calculated at SVWN/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.585
F2 0.000 0.000 -1.040

Atom - Atom Distances (Å)
  S1 F2
S11.6247
F21.6247

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.267      
2 F -0.267      


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 0.977 0.977
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.831 0.000 0.000
y 0.000 -19.426 0.000
z 0.000 0.000 -16.895
Traceless
 xyz
x 1.330 0.000 0.000
y 0.000 -2.563 0.000
z 0.000 0.000 1.233
Polar
3z2-r22.466
x2-y22.595
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> 26.269
(<r2>)1/2 5.125