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

using model chemistry: mPW1PW91/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at mPW1PW91/6-31G
 hartrees
Energy at 0K-2798.391541
Energy at 298.15K 
HF Energy-2798.391541
Nuclear repulsion energy457.381243
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 mPW1PW91/6-31G
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 678 642 28.90 17.10 0.01 0.02
2 A1 569 539 0.19 12.46 0.53 0.69
3 A1 322 305 41.01 1.51 0.59 0.75
4 A1 93 88 0.56 0.84 0.75 0.85
5 A2 335 317 0.00 3.27 0.75 0.86
6 B1 697 660 68.39 6.41 0.75 0.86
7 B1 242 229 19.24 0.00 0.75 0.86
8 B2 664 628 191.48 1.41 0.75 0.86
9 B2 353 334 17.00 1.51 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1975.8 cm-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 1870.3 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 mPW1PW91/6-31G
ABC
0.15777 0.11193 0.08356

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/6-31G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.349
F2 0.000 1.797 0.030
F3 0.000 -1.797 0.030
F4 1.442 0.000 -0.690
F5 -1.442 0.000 -0.690

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.82561.82561.77771.7777
F21.82563.59482.41432.4143
F31.82563.59482.41432.4143
F41.77772.41432.41432.8838
F51.77772.41432.41432.8838

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 159.853 F2 Se1 F4 84.128
F2 Se1 F5 84.128 F3 Se1 F4 84.128
F3 Se1 F5 84.128 F4 Se1 F5 108.407
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.767      
2 F -0.479      
3 F -0.479      
4 F -0.405      
5 F -0.405      


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 2.959 2.959
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -39.058 0.000 0.000
y 0.000 -45.880 0.000
z 0.000 0.000 -35.087
Traceless
 xyz
x 1.426 0.000 0.000
y 0.000 -8.808 0.000
z 0.000 0.000 7.382
Polar
3z2-r214.764
x2-y26.823
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.825 0.000 0.000
y 0.000 4.877 0.000
z 0.000 0.000 2.397


<r2> (average value of r2) Å2
<r2> 133.311
(<r2>)1/2 11.546