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

using model chemistry: B97D3/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B97D3/3-21G
 hartrees
Energy at 0K-2589.863406
Energy at 298.15K 
HF Energy-2589.863406
Nuclear repulsion energy196.226154
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 B97D3/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 638 627 10.36 9.19 0.23 0.38
2 A1 246 242 6.70 2.38 0.74 0.85
3 B2 629 619 33.93 5.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 756.7 cm-1
Scaled (by 0.983) Zero Point Vibrational Energy (zpe) 743.9 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 B97D3/3-21G
ABC
0.48167 0.23855 0.15954

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.404
F2 0.000 1.364 -0.762
F3 0.000 -1.364 -0.762

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.79411.7941
F21.79412.7275
F31.79412.7275

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 98.950
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.687      
2 F -0.343      
3 F -0.343      


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 2.061 2.061
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.420 0.000 0.000
y 0.000 -28.449 0.000
z 0.000 0.000 -25.899
Traceless
 xyz
x -0.246 0.000 0.000
y 0.000 -1.789 0.000
z 0.000 0.000 2.036
Polar
3z2-r24.071
x2-y21.029
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.022 0.000 0.000
y 0.000 3.357 0.000
z 0.000 0.000 2.444


<r2> (average value of r2) Å2
<r2> 66.495
(<r2>)1/2 8.154