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

using model chemistry: TPSSh/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 TPSSh/6-311G**
 hartrees
Energy at 0K-2800.863883
Energy at 298.15K 
HF Energy-2800.863883
Nuclear repulsion energy462.509080
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 TPSSh/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 683 683 47.77 13.54 0.00 0.01
2 A1 557 557 2.09 10.43 0.54 0.70
3 A1 324 324 25.62 1.30 0.44 0.61
4 A1 145 145 0.72 0.58 0.72 0.84
5 A2 323 323 0.00 2.11 0.75 0.86
6 B1 667 667 89.31 4.95 0.75 0.86
7 B1 217 217 12.09 0.04 0.75 0.86
8 B2 639 639 277.96 0.73 0.75 0.86
9 B2 358 358 10.87 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 1956.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1956.2 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 TPSSh/6-311G**
ABC
0.16614 0.10757 0.08769

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.805 0.164
F3 0.000 -1.805 0.164
F4 1.343 0.000 -0.784
F5 -1.343 0.000 -0.784

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.81221.81221.74381.7438
F21.81223.60932.44102.4410
F31.81223.60932.44102.4410
F41.74382.44102.44102.6853
F51.74382.44102.44102.6853

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 169.580 F2 Se1 F4 86.678
F2 Se1 F5 86.678 F3 Se1 F4 86.678
F3 Se1 F5 86.678 F4 Se1 F5 100.702
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 Se 1.264      
2 F -0.361      
3 F -0.361      
4 F -0.271      
5 F -0.271      


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 2.043 2.043
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.892 0.000 0.000
y 0.000 5.060 0.000
z 0.000 0.000 3.115


<r2> (average value of r2) Å2
<r2> 130.658
(<r2>)1/2 11.431