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

using model chemistry: HF/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-2797.639444
Energy at 298.15K 
HF Energy-2797.639444
Nuclear repulsion energy486.779078
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 HF/6-311+G(3df,2p)
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 850 773 71.98 11.64 0.01 0.01
2 A1 629 571 0.09 8.95 0.46 0.63
3 A1 428 389 45.90 0.66 0.35 0.51
4 A1 196 178 1.16 0.20 0.65 0.79
5 A2 426 387 0.00 0.66 0.75 0.86
6 B1 834 758 129.31 4.18 0.75 0.86
7 B1 294 267 17.73 0.01 0.75 0.86
8 B2 672 611 422.80 0.94 0.75 0.86
9 B2 462 419 32.68 0.56 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2395.1 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 2176.2 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 HF/6-311+G(3df,2p)
ABC
0.18671 0.11938 0.09635

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.323
F2 0.000 1.724 0.108
F3 0.000 -1.724 0.108
F4 1.278 0.000 -0.717
F5 -1.278 0.000 -0.717

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.73741.73741.64731.6473
F21.73743.44812.29902.2990
F31.73743.44812.29902.2990
F41.64732.29902.29902.5551
F51.64732.29902.29902.5551

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 165.789 F2 Se1 F4 85.521
F2 Se1 F5 85.521 F3 Se1 F4 85.521
F3 Se1 F5 85.521 F4 Se1 F5 101.705
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 2.269      
2 F -0.598      
3 F -0.598      
4 F -0.537      
5 F -0.537      


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 1.842 1.842
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.863 0.000 0.000
y 0.000 -44.642 0.000
z 0.000 0.000 -35.809
Traceless
 xyz
x 3.362 0.000 0.000
y 0.000 -8.305 0.000
z 0.000 0.000 4.943
Polar
3z2-r29.887
x2-y27.778
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.038 0.000 0.000
y 0.000 4.781 0.000
z 0.000 0.000 3.438


<r2> (average value of r2) Å2
<r2> 120.317
(<r2>)1/2 10.969