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

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-2598.538266
Energy at 298.15K 
HF Energy-2598.538266
Nuclear repulsion energy202.290440
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 PBE1PBE/6-31+G**
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 726 694 56.34 11.53 0.21 0.35
2 A1 257 245 5.54 1.61 0.71 0.83
3 B2 698 667 106.19 7.04 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 840.4 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 802.9 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 PBE1PBE/6-31+G**
ABC
0.49012 0.26086 0.17025

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.400
F2 0.000 1.304 -0.756
F3 0.000 -1.304 -0.756

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74251.7425
F21.74252.6082
F31.74252.6082

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 96.907
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.660      
2 F -0.330      
3 F -0.330      


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 2.079 2.079
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.933 0.000 0.000
y 0.000 -29.002 0.000
z 0.000 0.000 -26.831
Traceless
 xyz
x -1.016 0.000 0.000
y 0.000 -1.120 0.000
z 0.000 0.000 2.136
Polar
3z2-r24.272
x2-y20.069
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.215 0.000 0.000
y 0.000 4.127 0.000
z 0.000 0.000 3.614


<r2> (average value of r2) Å2
<r2> 63.980
(<r2>)1/2 7.999