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

using model chemistry: MP3/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/6-31+G**
 hartrees
Energy at 0K-2796.150789
Energy at 298.15K 
HF Energy-2795.307089
Nuclear repulsion energy472.922720
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 MP3/6-31+G**
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 790 735 61.35      
2 A1 598 557 0.28      
3 A1 378 352 34.12      
4 A1 193 179 2.96      
5 A2 368 342 0.00      
6 B1 778 724 106.60      
7 B1 240 223 16.12      
8 B2 637 593 409.02      
9 B2 415 386 15.39      

Unscaled Zero Point Vibrational Energy (zpe) 2197.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 2044.8 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 MP3/6-31+G**
ABC
0.17698 0.11038 0.09210

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.779 0.164
F3 0.000 -1.779 0.164
F4 1.285 0.000 -0.779
F5 -1.285 0.000 -0.779

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78641.78641.69451.6945
F21.78643.55802.38842.3884
F31.78643.55802.38842.3884
F41.69452.38842.38842.5707
F51.69452.38842.38842.5707

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 169.587 F2 Se1 F4 86.610
F2 Se1 F5 86.610 F3 Se1 F4 86.610
F3 Se1 F5 86.610 F4 Se1 F5 98.673
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability