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

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBEPBEultrafine/6-31G(2df,p)
 hartrees
Energy at 0K-2598.627131
Energy at 298.15K 
HF Energy-2598.627131
Nuclear repulsion energy202.856335
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 PBEPBEultrafine/6-31G(2df,p)
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 716 709 36.15 8.55 0.15 0.26
2 A1 263 260 2.92 1.07 0.69 0.81
3 B2 696 689 71.88 4.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 837.5 cm-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 828.9 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 PBEPBEultrafine/6-31G(2df,p)
ABC
0.49762 0.26063 0.17105

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBEultrafine/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.305 -0.750
F3 0.000 -1.305 -0.750

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.73711.7371
F21.73712.6094
F31.73712.6094

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 97.364
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.406      
2 F -0.203      
3 F -0.203      


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 1.273 1.273
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.219 0.000 0.000
y 0.000 -27.411 0.000
z 0.000 0.000 -26.110
Traceless
 xyz
x -1.459 0.000 0.000
y 0.000 -0.247 0.000
z 0.000 0.000 1.706
Polar
3z2-r23.411
x2-y2-0.808
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.323 0.000 0.000
y 0.000 4.155 0.000
z 0.000 0.000 3.764


<r2> (average value of r2) Å2
<r2> 63.140
(<r2>)1/2 7.946