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All results from a given calculation for SeF4 (Selenium tetrafluoride)

using model chemistry: BLYP/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at BLYP/6-311G**
 hartrees
Energy at 0K-2800.984173
Energy at 298.15K 
HF Energy-2800.984173
Nuclear repulsion energy452.224685
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 BLYP/6-311G**
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 629 627 42.49 14.83 0.00 0.01
2 A1 522 520 3.24 11.92 0.54 0.70
3 A1 289 287 19.56 1.55 0.39 0.56
4 A1 137 137 0.97 0.70 0.69 0.82
5 A2 288 287 0.00 2.39 0.75 0.86
6 B1 614 612 81.62 5.28 0.75 0.86
7 B1 186 185 10.39 0.07 0.75 0.86
8 B2 602 600 246.11 0.47 0.75 0.86
9 B2 323 322 6.58 1.66 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1795.2 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 1788.2 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 BLYP/6-311G**
ABC
0.15822 0.10193 0.08418

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.321
F2 0.000 1.846 0.217
F3 0.000 -1.846 0.217
F4 1.364 0.000 -0.824
F5 -1.364 0.000 -0.824

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.84941.84941.78161.7816
F21.84943.69292.52102.5210
F31.84943.69292.52102.5210
F41.78162.52102.52102.7283
F51.78162.52102.52102.7283

picture of Selenium tetrafluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 173.533 F2 Se1 F4 87.921
F2 Se1 F5 87.921 F3 Se1 F4 87.921
F3 Se1 F5 87.921 F4 Se1 F5 99.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.213      
2 F -0.343      
3 F -0.343      
4 F -0.264      
5 F -0.264      


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 2.008 2.008
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.712 0.000 0.000
y 0.000 -44.422 0.000
z 0.000 0.000 -35.692
Traceless
 xyz
x 2.345 0.000 0.000
y 0.000 -7.720 0.000
z 0.000 0.000 5.375
Polar
3z2-r210.751
x2-y26.710
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.070 0.000 0.000
y 0.000 5.496 0.000
z 0.000 0.000 3.301


<r2> (average value of r2) Å2
<r2> 135.993
(<r2>)1/2 11.662