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

using model chemistry: B3LYPultrafine/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 B3LYPultrafine/6-31+G**
 hartrees
Energy at 0K-2599.056281
Energy at 298.15K 
HF Energy-2599.056281
Nuclear repulsion energy200.353943
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 B3LYPultrafine/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 697 671 53.62 12.17 0.21 0.35
2 A1 248 239 5.35 1.78 0.71 0.83
3 B2 668 644 104.67 7.32 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 806.9 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 776.8 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 B3LYPultrafine/6-31+G**
ABC
0.48484 0.25445 0.16687

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYPultrafine/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.402
F2 0.000 1.320 -0.760
F3 0.000 -1.320 -0.760

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.75891.7589
F21.75892.6409
F31.75892.6409

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 97.307
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 0.670      
2 F -0.335      
3 F -0.335      


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 2.219 2.219
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -29.063 0.000 0.000
y 0.000 -29.401 0.000
z 0.000 0.000 -26.947
Traceless
 xyz
x -0.888 0.000 0.000
y 0.000 -1.397 0.000
z 0.000 0.000 2.285
Polar
3z2-r24.570
x2-y20.339
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.266 0.000 0.000
y 0.000 4.249 0.000
z 0.000 0.000 3.686


<r2> (average value of r2) Å2
<r2> 65.057
(<r2>)1/2 8.066