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

using model chemistry: M06-2X/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 M06-2X/6-31G(2df,p)
 hartrees
Energy at 0K-2599.161483
Energy at 298.15K 
HF Energy-2599.161483
Nuclear repulsion energy206.703629
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 M06-2X/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 783 745 52.09 8.27 0.16 0.27
2 A1 290 276 4.85 0.80 0.70 0.82
3 B2 758 722 86.28 5.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 914.9 cm-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 871.4 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 M06-2X/6-31G(2df,p)
ABC
0.49960 0.27692 0.17817

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.396
F2 0.000 1.266 -0.748
F3 0.000 -1.266 -0.748

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.70661.7066
F21.70662.5315
F31.70662.5315

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 95.752
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.612      
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 1.475 1.475
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -28.208 0.000 0.000
y 0.000 -27.693 0.000
z 0.000 0.000 -26.513
Traceless
 xyz
x -1.105 0.000 0.000
y 0.000 -0.332 0.000
z 0.000 0.000 1.438
Polar
3z2-r22.875
x2-y2-0.515
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.175 0.000 0.000
y 0.000 3.876 0.000
z 0.000 0.000 3.572


<r2> (average value of r2) Å2
<r2> 61.417
(<r2>)1/2 7.837