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

using model chemistry: HF/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 HF/6-311G**
 hartrees
Energy at 0K-2797.544933
Energy at 298.15K 
HF Energy-2797.544933
Nuclear repulsion energy477.950549
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/6-311G**
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 789 717 70.30 12.30 0.00 0.01
2 A1 608 552 0.19 10.36 0.50 0.67
3 A1 404 367 51.22 0.90 0.53 0.69
4 A1 187 170 1.18 0.29 0.71 0.83
5 A2 398 362 0.00 1.30 0.75 0.86
6 B1 773 702 111.29 5.41 0.75 0.86
7 B1 274 249 20.13 0.04 0.75 0.86
8 B2 664 603 394.90 0.99 0.75 0.86
9 B2 439 399 26.01 1.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2268.2 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2060.7 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/6-311G**
ABC
0.17986 0.11459 0.09323

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.756 0.126
F3 0.000 -1.756 0.126
F4 1.295 0.000 -0.742
F5 -1.295 0.000 -0.742

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.76701.76701.67911.6791
F21.76703.51102.34772.3477
F31.76703.51102.34772.3477
F41.67912.34772.34772.5899
F51.67912.34772.34772.5899

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 166.938 F2 Se1 F4 85.848
F2 Se1 F5 85.848 F3 Se1 F4 85.848
F3 Se1 F5 85.848 F4 Se1 F5 100.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.691      
2 F -0.481      
3 F -0.481      
4 F -0.365      
5 F -0.365      


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 2.324 2.324
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.466 0.000 0.000
y 0.000 -46.003 0.000
z 0.000 0.000 -35.725
Traceless
 xyz
x 3.398 0.000 0.000
y 0.000 -9.407 0.000
z 0.000 0.000 6.009
Polar
3z2-r212.019
x2-y28.537
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.421 0.000 0.000
y 0.000 4.226 0.000
z 0.000 0.000 2.623


<r2> (average value of r2) Å2
<r2> 124.299
(<r2>)1/2 11.149