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

using model chemistry: CCSD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCSD/Def2TZVPP
 hartrees
Energy at 0K-2799.003499
Energy at 298.15K 
HF Energy-2797.711263
Nuclear repulsion energy479.606465
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 CCSD/Def2TZVPP
Rotational Constants (cm-1) from geometry optimized at CCSD/Def2TZVPP
ABC
0.18072 0.11537 0.09400

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
F2 0.000 1.748 0.132
F3 0.000 -1.748 0.132
F4 1.290 0.000 -0.744
F5 -1.290 0.000 -0.744

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.75851.75851.67481.6748
F21.75853.49592.34232.3423
F31.75853.49592.34232.3423
F41.67482.34232.34232.5804
F51.67482.34232.34232.5804

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 167.436 F2 Se1 F4 85.999
F2 Se1 F5 85.999 F3 Se1 F4 85.999
F3 Se1 F5 85.999 F4 Se1 F5 100.773
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability