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

using model chemistry: wB97X-D/CEP-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 wB97X-D/CEP-31G
 hartrees
Energy at 0K-34.215797
Energy at 298.15K 
HF Energy-34.215797
Nuclear repulsion energy12.702858
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 wB97X-D/CEP-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 747 747 43.49 14.55 0.47 0.64

Unscaled Zero Point Vibrational Energy (zpe) 373.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 373.6 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 wB97X-D/CEP-31G
B
0.46209

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/CEP-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.630
F2 0.000 0.000 -1.120

Atom - Atom Distances (Å)
  S1 F2
S11.7496
F21.7496

picture of Monosulfur monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 S 0.357      
2 F -0.357      


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 1.893 1.893
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.223 0.000 0.000
y 0.000 -15.620 0.000
z 0.000 0.000 -16.999
Traceless
 xyz
x -1.914 0.000 0.000
y 0.000 1.991 0.000
z 0.000 0.000 -0.077
Polar
3z2-r2-0.154
x2-y2-2.603
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.457 0.000 0.000
y 0.000 0.939 0.000
z 0.000 0.000 3.236


<r2> (average value of r2) Å2
<r2> 21.743
(<r2>)1/2 4.663