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

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

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/aug-cc-pVTZ
 hartrees
Energy at 0K-2799.203012
Energy at 298.15K 
HF Energy-2797.740035
Nuclear repulsion energy478.390503
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(T)=FULL/aug-cc-pVTZ
ABC
0.18008 0.11423 0.09394

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/aug-cc-pVTZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.753 0.137
F3 0.000 -1.753 0.137
F4 1.285 0.000 -0.755
F5 -1.285 0.000 -0.755

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.76291.76291.67991.6799
F21.76293.50512.34892.3489
F31.76293.50512.34892.3489
F41.67992.34892.34892.5699
F51.67992.34892.34892.5699

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 167.587 F2 Se1 F4 86.006
F2 Se1 F5 86.006 F3 Se1 F4 86.006
F3 Se1 F5 86.006 F4 Se1 F5 99.795
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability