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

using model chemistry: M06-2X/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 M06-2X/6-311G*
 hartrees
Energy at 0K-2800.827149
Energy at 298.15K 
HF Energy-2800.827149
Nuclear repulsion energy469.612713
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 M06-2X/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 739 739 54.91 11.56 0.00 0.01
2 A1 590 590 0.98 9.65 0.52 0.68
3 A1 364 364 37.99 1.01 0.54 0.70
4 A1 163 163 0.70 0.41 0.73 0.84
5 A2 358 358 0.00 1.76 0.75 0.86
6 B1 723 723 96.14 4.77 0.75 0.86
7 B1 244 244 15.68 0.04 0.75 0.86
8 B2 669 669 312.74 0.90 0.75 0.86
9 B2 395 395 19.00 1.27 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2122.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2122.5 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 M06-2X/6-311G*
ABC
0.17196 0.11134 0.09028

See section I.F.4 to change rotational constant units
Geometric Data calculated at M06-2X/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.334
F2 0.000 1.778 0.127
F3 0.000 -1.778 0.127
F4 1.325 0.000 -0.758
F5 -1.325 0.000 -0.758

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78961.78961.71731.7173
F21.78963.55502.38692.3869
F31.78963.55502.38692.3869
F41.71732.38692.38692.6494
F51.71732.38692.38692.6494

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 166.659 F2 Se1 F4 85.761
F2 Se1 F5 85.761 F3 Se1 F4 85.761
F3 Se1 F5 85.761 F4 Se1 F5 100.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.390      
2 F -0.395      
3 F -0.395      
4 F -0.300      
5 F -0.300      


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 2.223 2.223
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.656 0.000 0.000
y 0.000 -44.941 0.000
z 0.000 0.000 -35.742
Traceless
 xyz
x 2.685 0.000 0.000
y 0.000 -8.242 0.000
z 0.000 0.000 5.557
Polar
3z2-r211.114
x2-y27.285
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.689 0.000 0.000
y 0.000 4.631 0.000
z 0.000 0.000 2.899


<r2> (average value of r2) Å2
<r2> 127.540
(<r2>)1/2 11.293