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

using model chemistry: QCISD(T)=FULL/6-31G*

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)=FULL/6-31G*
 hartrees
Energy at 0K-2796.159165
Energy at 298.15K 
HF Energy-2795.247702
Nuclear repulsion energy472.986749
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)=FULL/6-31G*
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 776 776        
2 A1 626 626        
3 A1 370 370        
4 A1 167 167        
5 A2 366 366        
6 B1 784 784        
7 B1 246 246        
8 B2 681 681        
9 B2 404 404        

Unscaled Zero Point Vibrational Energy (zpe) 2209.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2209.7 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)=FULL/6-31G*
ABC
0.17454 0.11251 0.09162

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.767 0.143
F3 0.000 -1.767 0.143
F4 1.312 0.000 -0.760
F5 -1.312 0.000 -0.760

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77641.77641.70341.7034
F21.77643.53382.37862.3786
F31.77643.53382.37862.3786
F41.70342.37862.37862.6235
F51.70342.37862.37862.6235

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 168.131 F2 Se1 F4 86.218
F2 Se1 F5 86.218 F3 Se1 F4 86.218
F3 Se1 F5 86.218 F4 Se1 F5 100.723
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability