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

using model chemistry: mPW1PW91/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/3-21G*
 hartrees
Energy at 0K-2589.107093
Energy at 298.15K 
HF Energy-2589.107093
Nuclear repulsion energy201.195522
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 mPW1PW91/3-21G*
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 754 716 24.83 8.34 0.16 0.28
2 A1 265 252 6.07 1.42 0.73 0.85
3 B2 748 711 50.80 5.70 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 883.9 cm-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 839.3 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 mPW1PW91/3-21G*
ABC
0.49757 0.25363 0.16800

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.323 -0.750
F3 0.000 -1.323 -0.750

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.75071.7507
F21.75072.6452
F31.75072.6452

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 98.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.554      
2 F -0.277      
3 F -0.277      


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 1.835 1.835
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -27.608 0.000 0.000
y 0.000 -27.705 0.000
z 0.000 0.000 -25.739
Traceless
 xyz
x -0.886 0.000 0.000
y 0.000 -1.031 0.000
z 0.000 0.000 1.917
Polar
3z2-r23.834
x2-y20.096
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.919 0.000 0.000
y 0.000 3.253 0.000
z 0.000 0.000 2.728


<r2> (average value of r2) Å2
<r2> 63.844
(<r2>)1/2 7.990