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

using model chemistry: B2PLYP/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B2PLYP/cc-pVTZ
 hartrees
Energy at 0K-2600.826793
Energy at 298.15K 
HF Energy-2600.592501
Nuclear repulsion energy202.612305
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 B2PLYP/cc-pVTZ
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 705 676 49.04 9.90 0.15 0.27
2 A1 261 251 5.09 1.51 0.69 0.81
3 B2 681 653 92.03 6.21 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 823.5 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 790.1 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 B2PLYP/cc-pVTZ
ABC
0.49290 0.26126 0.17075

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.399
F2 0.000 1.303 -0.754
F3 0.000 -1.303 -0.754

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.73961.7396
F21.73962.6063
F31.73962.6063

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 97.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.611      
2 F -0.306      
3 F -0.306      


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 1.979 1.979
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.657 0.000 0.000
y 0.000 -28.688 0.000
z 0.000 0.000 -26.524
Traceless
 xyz
x -1.052 0.000 0.000
y 0.000 -1.097 0.000
z 0.000 0.000 2.149
Polar
3z2-r24.298
x2-y20.030
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.756 0.000 0.000
y 0.000 3.969 0.000
z 0.000 0.000 3.497


<r2> (average value of r2) Å2
<r2> 63.658
(<r2>)1/2 7.979