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

using model chemistry: QCISD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at QCISD(T)/TZVP
 hartrees
Energy at 0K-2798.763167
Energy at 298.15K 
HF Energy-2797.653392
Nuclear repulsion energy470.756308
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 QCISD(T)/TZVP
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 702 676        
2 A1 540 520        
3 A1 350 337        
4 A1 172 165        
5 A2 368 354        
6 B1 693 668        
7 B1 245 236        
8 B2 599 577        
9 B2 404 390        

Unscaled Zero Point Vibrational Energy (zpe) 2036.1 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1961.2 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 QCISD(T)/TZVP
ABC
0.17493 0.11007 0.09093

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.328
F2 0.000 1.785 0.153
F3 0.000 -1.785 0.153
F4 1.301 0.000 -0.772
F5 -1.301 0.000 -0.772

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79371.79371.70331.7033
F21.79373.57032.39472.3947
F31.79373.57032.39472.3947
F41.70332.39472.39472.6018
F51.70332.39472.39472.6018

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 168.823 F2 Se1 F4 86.396
F2 Se1 F5 86.396 F3 Se1 F4 86.396
F3 Se1 F5 86.396 F4 Se1 F5 99.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability