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

using model chemistry: PBEPBE/6-31G*

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 PBEPBE/6-31G*
 hartrees
Energy at 0K-2498.674329
Energy at 298.15K-2498.672560
HF Energy-2498.674329
Nuclear repulsion energy91.543993
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 PBEPBE/6-31G*
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 699 689 33.30      

Unscaled Zero Point Vibrational Energy (zpe) 349.7 cm-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 344.7 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 PBEPBE/6-31G*
B
0.35101

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.370
F2 0.000 0.000 -1.399

Atom - Atom Distances (Å)
  Se1 F2
Se11.7689
F21.7689

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.284      
2 F -0.284      


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 1.168 1.168
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.204 0.000 0.000
y 0.000 -21.357 0.000
z 0.000 0.000 -21.748
Traceless
 xyz
x -2.651 0.000 0.000
y 0.000 1.618 0.000
z 0.000 0.000 1.033
Polar
3z2-r22.066
x2-y2-2.847
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.386 0.000 0.000
y 0.000 2.193 0.000
z 0.000 0.000 3.484


<r2> (average value of r2) Å2
<r2> 36.279
(<r2>)1/2 6.023