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

using model chemistry: B3PW91/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 B3PW91/cc-pVTZ
 hartrees
Energy at 0K-2501.400106
Energy at 298.15K-2501.398344
HF Energy-2501.400106
Nuclear repulsion energy92.787243
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 B3PW91/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 705 678 60.34      

Unscaled Zero Point Vibrational Energy (zpe) 352.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 338.9 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 B3PW91/cc-pVTZ
B
0.36061

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.365
F2 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  Se1 F2
Se11.7452
F21.7452

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.289      
2 F -0.289      


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 1.428 1.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.516 0.000 0.000
y 0.000 -24.478 0.000
z 0.000 0.000 -22.534
Traceless
 xyz
x 1.990 0.000 0.000
y 0.000 -2.453 0.000
z 0.000 0.000 0.463
Polar
3z2-r20.926
x2-y22.962
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.623 0.000 0.000
y 0.000 2.820 0.000
z 0.000 0.000 3.766


<r2> (average value of r2) Å2
<r2> 35.940
(<r2>)1/2 5.995