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

using model chemistry: ROHF/6-311+G(3df,2p)

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 ROHF/6-311+G(3df,2p)
 hartrees
Energy at 0K-496.954106
Energy at 298.15K 
HF Energy-496.954106
Nuclear repulsion energy48.465539
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 ROHF/6-311+G(3df,2p)
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 909 826 131.71      

Unscaled Zero Point Vibrational Energy (zpe) 454.3 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 412.7 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 ROHF/6-311+G(3df,2p)
B
0.57222

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.566
F2 0.000 0.000 -1.006

Atom - Atom Distances (Å)
  S1 F2
S11.5723
F21.5723

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.238      
2 F -0.238      


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 0.945 0.945
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.517 0.000 0.000
y 0.000 -19.214 0.000
z 0.000 0.000 -17.371
Traceless
 xyz
x 1.775 0.000 0.000
y 0.000 -2.270 0.000
z 0.000 0.000 0.495
Polar
3z2-r20.990
x2-y22.696
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> 25.295
(<r2>)1/2 5.029