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

using model chemistry: wB97X-D/LANL2DZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at wB97X-D/LANL2DZ
 hartrees
Energy at 0K-208.817508
Energy at 298.15K 
HF Energy-208.817508
Nuclear repulsion energy46.878796
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 wB97X-D/LANL2DZ
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 635 635 22.58 15.89 0.17 0.28
2 A1 225 225 8.98 3.67 0.73 0.85
3 B2 615 615 53.73 10.12 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 737.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 737.6 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 wB97X-D/LANL2DZ
ABC
0.44363 0.23669 0.15434

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/LANL2DZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.420
F2 0.000 1.369 -0.794
F3 0.000 -1.369 -0.794

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.83031.8303
F21.83032.7382
F31.83032.7382

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 96.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/LANL2DZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.867      
2 F -0.433      
3 F -0.433      


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 3.253 3.253
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -24.897 0.000 0.000
y 0.000 -27.304 0.000
z 0.000 0.000 -23.572
Traceless
 xyz
x 0.541 0.000 0.000
y 0.000 -3.069 0.000
z 0.000 0.000 2.528
Polar
3z2-r25.057
x2-y22.407
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.440 0.000 0.000
y 0.000 3.814 0.000
z 0.000 0.000 2.870


<r2> (average value of r2) Å2
<r2> 61.931
(<r2>)1/2 7.870