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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-2796.166958
Energy at 298.15K 
HF Energy-2795.246554
Nuclear repulsion energy471.556621
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 MP4=FULL/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 763 734        
2 A1 617 593        
3 A1 363 349        
4 A1 164 158        
5 A2 359 345        
6 B1 772 742        
7 B1 238 229        
8 B2 672 646        
9 B2 396 381        

Unscaled Zero Point Vibrational Energy (zpe) 2172.1 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 2088.7 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 MP4=FULL/6-31G*
ABC
0.17356 0.11159 0.09115

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.773 0.150
F3 0.000 -1.773 0.150
F4 1.313 0.000 -0.766
F5 -1.313 0.000 -0.766

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78171.78171.70801.7080
F21.78173.54602.38902.3890
F31.78173.54602.38902.3890
F41.70802.38902.38902.6261
F51.70802.38902.38902.6261

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 168.663 F2 Se1 F4 86.378
F2 Se1 F5 86.378 F3 Se1 F4 86.378
F3 Se1 F5 86.378 F4 Se1 F5 100.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability