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

using model chemistry: BLYP/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 BLYP/3-21G
 hartrees
Energy at 0K-2588.736607
Energy at 298.15K 
HF Energy-2588.736607
Nuclear repulsion energy195.074828
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/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 624 621 8.46 9.14 0.23 0.38
2 A1 241 240 5.96 2.48 0.74 0.85
3 B2 615 612 30.23 5.68 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 740.2 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 736.1 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/3-21G
ABC
0.47728 0.23537 0.15763

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.405
F2 0.000 1.373 -0.766
F3 0.000 -1.373 -0.766

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.80461.8046
F21.80462.7459
F31.80462.7459

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 99.071
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.645      
2 F -0.322      
3 F -0.322      


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 1.926 1.926
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.662 0.000 0.000
y 0.000 -28.419 0.000
z 0.000 0.000 -26.025
Traceless
 xyz
x -0.440 0.000 0.000
y 0.000 -1.576 0.000
z 0.000 0.000 2.016
Polar
3z2-r24.032
x2-y20.757
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.025 0.000 0.000
y 0.000 3.424 0.000
z 0.000 0.000 2.483


<r2> (average value of r2) Å2
<r2> 67.165
(<r2>)1/2 8.195