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

using model chemistry: BLYP/6-31G**

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/6-31G**
 hartrees
Energy at 0K-2798.692187
Energy at 298.15K 
HF Energy-2798.692187
Nuclear repulsion energy460.434772
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/6-31G**
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 685 680 42.17 13.50 0.00 0.00
2 A1 557 553 0.91 11.41 0.45 0.62
3 A1 312 309 18.23 1.12 0.40 0.57
4 A1 141 140 0.77 0.51 0.71 0.83
5 A2 312 310 0.00 1.76 0.75 0.86
6 B1 684 679 80.14 4.66 0.75 0.86
7 B1 202 201 9.04 0.03 0.75 0.86
8 B2 611 606 243.22 0.58 0.75 0.86
9 B2 348 345 6.30 1.17 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1926.0 cm-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 1911.1 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/6-31G**
ABC
0.16488 0.10607 0.08688

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.322
F2 0.000 1.816 0.186
F3 0.000 -1.816 0.186
F4 1.344 0.000 -0.795
F5 -1.344 0.000 -0.795

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.82141.82141.74781.7478
F21.82143.63272.46352.4635
F31.82143.63272.46352.4635
F41.74782.46352.46352.6888
F51.74782.46352.46352.6888

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 171.449 F2 Se1 F4 87.269
F2 Se1 F5 87.269 F3 Se1 F4 87.269
F3 Se1 F5 87.269 F4 Se1 F5 100.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.242      
2 F -0.342      
3 F -0.342      
4 F -0.279      
5 F -0.279      


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 1.611 1.611
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -36.335 0.000 0.000
y 0.000 -42.298 0.000
z 0.000 0.000 -34.852
Traceless
 xyz
x 2.239 0.000 0.000
y 0.000 -6.704 0.000
z 0.000 0.000 4.465
Polar
3z2-r28.930
x2-y25.962
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.943 0.000 0.000
y 0.000 5.131 0.000
z 0.000 0.000 3.244


<r2> (average value of r2) Å2
<r2> 131.067
(<r2>)1/2 11.448