return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SeF (Selenium monofluoride)

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-2502.529960
Energy at 298.15K-2502.528173
HF Energy-2502.529960
Nuclear repulsion energy91.428756
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 B97D3/6-311+G(3df,2p)
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 654 646 56.34      

Unscaled Zero Point Vibrational Energy (zpe) 327.0 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 322.8 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 B97D3/6-311+G(3df,2p)
B
0.35013

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.371
F2 0.000 0.000 -1.400

Atom - Atom Distances (Å)
  Se1 F2
Se11.7711
F21.7711

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.314      
2 F -0.314      


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 1.363 1.363
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -21.625 0.000 0.000
y 0.000 -24.688 0.000
z 0.000 0.000 -22.695
Traceless
 xyz
x 2.067 0.000 0.000
y 0.000 -2.528 0.000
z 0.000 0.000 0.461
Polar
3z2-r20.922
x2-y23.063
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.546 0.000 0.000
y 0.000 4.311 0.000
z 0.000 0.000 4.638


<r2> (average value of r2) Å2
<r2> 36.689
(<r2>)1/2 6.057