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

using model chemistry: LSDA/3-21G*

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 LSDA/3-21G*
 hartrees
Energy at 0K-2486.518148
Energy at 298.15K-2486.516396
HF Energy-2486.518148
Nuclear repulsion energy92.287546
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 LSDA/3-21G*
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 736 723 17.28      

Unscaled Zero Point Vibrational Energy (zpe) 368.0 cm-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 361.4 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 LSDA/3-21G*
B
0.35673

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.367
F2 0.000 0.000 -1.387

Atom - Atom Distances (Å)
  Se1 F2
Se11.7546
F21.7546

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.188      
2 F -0.188      


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 0.964 0.964
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -23.796 0.000 0.000
y 0.000 -21.169 0.000
z 0.000 0.000 -21.420
Traceless
 xyz
x -2.502 0.000 0.000
y 0.000 1.439 0.000
z 0.000 0.000 1.063
Polar
3z2-r22.126
x2-y2-2.628
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> 35.729
(<r2>)1/2 5.977