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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31+G**
 hartrees
Energy at 0K-2798.086707
Energy at 298.15K 
HF Energy-2798.086707
Nuclear repulsion energy469.779688
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 HSEh1PBE/6-31+G**
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 760 725 61.45 14.49 0.00 0.01
2 A1 575 549 0.84 14.39 0.43 0.60
3 A1 349 333 25.92 1.28 0.33 0.50
4 A1 177 169 2.66 0.50 0.57 0.73
5 A2 344 328 0.00 1.44 0.75 0.86
6 B1 745 711 110.34 5.40 0.75 0.86
7 B1 219 209 13.54 0.05 0.75 0.86
8 B2 615 587 386.95 0.63 0.75 0.86
9 B2 389 371 9.12 0.97 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2085.9 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1991.6 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 HSEh1PBE/6-31+G**
ABC
0.17454 0.10856 0.09094

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.322
F2 0.000 1.792 0.182
F3 0.000 -1.792 0.182
F4 1.291 0.000 -0.790
F5 -1.291 0.000 -0.790

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79761.79761.70431.7043
F21.79763.58432.41332.4133
F31.79763.58432.41332.4133
F41.70432.41332.41332.5822
F51.70432.41332.41332.5822

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 171.051 F2 Se1 F4 87.081
F2 Se1 F5 87.081 F3 Se1 F4 87.081
F3 Se1 F5 87.081 F4 Se1 F5 98.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.554      
2 F -0.411      
3 F -0.411      
4 F -0.366      
5 F -0.366      


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 1.820 1.820
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.385 0.000 0.000
y 0.000 -45.344 0.000
z 0.000 0.000 -36.119
Traceless
 xyz
x 3.346 0.000 0.000
y 0.000 -8.592 0.000
z 0.000 0.000 5.246
Polar
3z2-r210.492
x2-y27.959
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.388 0.000 0.000
y 0.000 5.760 0.000
z 0.000 0.000 3.738


<r2> (average value of r2) Å2
<r2> 127.931
(<r2>)1/2 11.311