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All results from a given calculation for SeF (Selenium monofluoride)

using model chemistry: wB97X-D/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-2501.456811
Energy at 298.15K-2501.455056
HF Energy-2501.456811
Nuclear repulsion energy93.032434
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/cc-pVTZ
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 722 690 66.53      

Unscaled Zero Point Vibrational Energy (zpe) 360.9 cm-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 345.0 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/cc-pVTZ
B
0.36252

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.364
F2 0.000 0.000 -1.376

Atom - Atom Distances (Å)
  Se1 F2
Se11.7406
F21.7406

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.294      
2 F -0.294      


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 1.471 1.471
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.502 0.000 0.000
y 0.000 -21.521 0.000
z 0.000 0.000 -22.596
Traceless
 xyz
x -2.443 0.000 0.000
y 0.000 2.028 0.000
z 0.000 0.000 0.415
Polar
3z2-r20.830
x2-y2-2.981
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.800 0.000 0.000
y 0.000 2.604 0.000
z 0.000 0.000 3.743


<r2> (average value of r2) Å2
<r2> 35.845
(<r2>)1/2 5.987