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

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K-0.298427
HF Energy-0.298427
Nuclear repulsion energy167.376480
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 PM6
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 719 763 1.68      
2 A1 588 625 0.00      
3 A1 312 332 35.45      
4 A1 47 50 0.00      
5 A2 386 410 0.00      
6 B1 721 766 54.38      
7 B1 318 338 37.67      
8 B2 721 766 52.56      
9 B2 316 336 37.89      

Unscaled Zero Point Vibrational Energy (zpe) 2063.3 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 2192.0 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 PM6
ABC
0.14727 0.14653 0.09404

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.413
F2 0.000 1.533 -0.395
F3 0.000 -1.533 -0.395
F4 1.538 0.000 -0.385
F5 -1.538 0.000 -0.385

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.73321.73321.73311.7331
F21.73323.06672.17202.1720
F31.73323.06672.17202.1720
F41.73312.17202.17203.0767
F51.73312.17202.17203.0767

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 124.426 F2 Se1 F4 77.601
F2 Se1 F5 77.601 F3 Se1 F4 77.601
F3 Se1 F5 77.601 F4 Se1 F5 125.149
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability