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

using model chemistry: HF/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2797.541909
Energy at 298.15K 
HF Energy-2797.541909
Nuclear repulsion energy479.555382
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/aug-cc-pVDZ
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 835 760 69.93 14.07 0.01 0.01
2 A1 634 577 0.15 11.11 0.44 0.61
3 A1 407 370 43.34 0.74 0.35 0.51
4 A1 184 167 1.09 0.25 0.68 0.81
5 A2 405 369 0.00 0.79 0.75 0.86
6 B1 821 747 125.40 5.07 0.75 0.86
7 B1 280 255 17.76 0.01 0.75 0.86
8 B2 680 619 435.76 0.97 0.75 0.86
9 B2 442 402 23.96 0.57 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2343.1 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 2133.7 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/aug-cc-pVDZ
ABC
0.18084 0.11577 0.09374

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.748 0.115
F3 0.000 -1.748 0.115
F4 1.295 0.000 -0.734
F5 -1.295 0.000 -0.734

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.76091.76091.67441.6744
F21.76093.49622.33542.3354
F31.76093.49622.33542.3354
F41.67442.33542.33542.5899
F51.67442.33542.33542.5899

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 166.166 F2 Se1 F4 85.622
F2 Se1 F5 85.622 F3 Se1 F4 85.622
F3 Se1 F5 85.622 F4 Se1 F5 101.320
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 2.635      
2 F -0.684      
3 F -0.684      
4 F -0.633      
5 F -0.633      


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 2.023 2.023
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -37.218 0.000 0.000
y 0.000 -45.346 0.000
z 0.000 0.000 -35.914
Traceless
 xyz
x 3.413 0.000 0.000
y 0.000 -8.780 0.000
z 0.000 0.000 5.368
Polar
3z2-r210.736
x2-y28.129
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.155 0.000 0.000
y 0.000 4.996 0.000
z 0.000 0.000 3.498


<r2> (average value of r2) Å2
<r2> 123.439
(<r2>)1/2 11.110