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

using model chemistry: MP4=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-2784.568094
Energy at 298.15K 
HF Energy-2783.991109
Nuclear repulsion energy470.209580
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/3-21G
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 730 715        
2 A1 606 593        
3 A1 367 359        
4 A1 126 123        
5 A2 361 353        
6 B1 756 740        
7 B1 255 250        
8 B2 696 681        
9 B2 390 382        

Unscaled Zero Point Vibrational Energy (zpe) 2142.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 2097.3 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/3-21G
ABC
0.16799 0.11662 0.08919

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.346
F2 0.000 1.752 0.042
F3 0.000 -1.752 0.042
F4 1.380 0.000 -0.695
F5 -1.380 0.000 -0.695

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77801.77801.72901.7290
F21.77803.50352.34892.3489
F31.77803.50352.34892.3489
F41.72902.34892.34892.7608
F51.72902.34892.34892.7608

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 160.296 F2 Se1 F4 84.086
F2 Se1 F5 84.086 F3 Se1 F4 84.086
F3 Se1 F5 84.086 F4 Se1 F5 105.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability