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

using model chemistry: BLYP/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 BLYP/6-31G
 hartrees
Energy at 0K-2598.750905
Energy at 298.15K 
HF Energy-2598.750905
Nuclear repulsion energy190.639420
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 BLYP/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 607 602 14.04 11.02 0.23 0.37
2 A1 205 203 6.60 3.12 0.74 0.85
3 B2 600 596 41.60 6.75 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 705.9 cm-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 700.5 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 BLYP/6-31G
ABC
0.46019 0.22345 0.15041

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.413
F2 0.000 1.409 -0.780
F3 0.000 -1.409 -0.780

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.84611.8461
F21.84612.8182
F31.84612.8182

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 99.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.753      
2 F -0.376      
3 F -0.376      


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 2.463 2.463
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.258 0.000 0.000
y 0.000 -29.766 0.000
z 0.000 0.000 -26.524
Traceless
 xyz
x -0.113 0.000 0.000
y 0.000 -2.374 0.000
z 0.000 0.000 2.488
Polar
3z2-r24.976
x2-y21.507
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.235 0.000 0.000
y 0.000 3.884 0.000
z 0.000 0.000 2.813


<r2> (average value of r2) Å2
<r2> 70.083
(<r2>)1/2 8.372