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

using model chemistry: B97D3/6-311G**

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 B97D3/6-311G**
 hartrees
Energy at 0K-497.959150
Energy at 298.15K 
HF Energy-497.959150
Nuclear repulsion energy46.178492
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 B97D3/6-311G**
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 750 739 50.01 10.69 0.43 0.61

Unscaled Zero Point Vibrational Energy (zpe) 375.0 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 369.6 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 B97D3/6-311G**
B
0.51949

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.594
F2 0.000 0.000 -1.056

Atom - Atom Distances (Å)
  S1 F2
S11.6502
F21.6502

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.285      
2 F -0.285      


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 1.118 1.118
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -19.220 0.000 0.000
y 0.000 -16.548 0.000
z 0.000 0.000 -16.821
Traceless
 xyz
x -2.535 0.000 0.000
y 0.000 1.473 0.000
z 0.000 0.000 1.063
Polar
3z2-r22.125
x2-y2-2.672
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.301 0.000 0.000
y 0.000 1.372 0.000
z 0.000 0.000 2.815


<r2> (average value of r2) Å2
<r2> 26.633
(<r2>)1/2 5.161