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All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: B97D3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-2600.121065
Energy at 298.15K 
HF Energy-2600.121065
Nuclear repulsion energy199.789832
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 B97D3/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 686 673 31.41 9.48 0.15 0.26
2 A1 245 240 4.29 1.59 0.71 0.83
3 B2 672 659 69.73 5.46 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 801.5 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 785.8 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 B97D3/6-31G*
ABC
0.49785 0.24776 0.16543

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.338 -0.750
F3 0.000 -1.338 -0.750

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.76231.7623
F21.76232.6763
F31.76232.6763

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 98.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.635      
2 F -0.317      
3 F -0.317      


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 1.756 1.756
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.910 0.000 0.000
y 0.000 -27.630 0.000
z 0.000 0.000 -25.564
Traceless
 xyz
x -1.313 0.000 0.000
y 0.000 -0.893 0.000
z 0.000 0.000 2.206
Polar
3z2-r24.412
x2-y2-0.280
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.467 0.000 0.000
y 0.000 3.742 0.000
z 0.000 0.000 3.147


<r2> (average value of r2) Å2
<r2> 64.593
(<r2>)1/2 8.037