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

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2798.987757
Energy at 298.15K 
HF Energy-2797.712046
Nuclear repulsion energy481.222792
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/Def2TZVPP
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 804 804 61.13      
2 A1 615 615 0.78      
3 A1 399 399 37.17      
4 A1 182 182 1.05      
5 A2 403 403 0.00      
6 B1 786 786 115.20      
7 B1 273 273 16.24      
8 B2 673 673 383.24      
9 B2 438 438 23.27      

Unscaled Zero Point Vibrational Energy (zpe) 2286.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2286.0 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/Def2TZVPP
ABC
0.18183 0.11629 0.09463

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
F2 0.000 1.741 0.127
F3 0.000 -1.741 0.127
F4 1.287 0.000 -0.740
F5 -1.287 0.000 -0.740

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.75231.75231.66991.6699
F21.75233.48242.33252.3325
F31.75233.48242.33252.3325
F41.66992.33252.33252.5742
F51.66992.33252.33252.5742

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 167.111 F2 Se1 F4 85.899
F2 Se1 F5 85.899 F3 Se1 F4 85.899
F3 Se1 F5 85.899 F4 Se1 F5 100.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability