return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SeF4 (Selenium tetrafluoride)

using model chemistry: MP4=FULL/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-2799.393148
Energy at 298.15K 
HF Energy-2797.633099
Nuclear repulsion energy473.072655
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/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-311+G(3df,2p)
ABC
0.17609 0.11167 0.09164

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.774 0.148
F3 0.000 -1.774 0.148
F4 1.302 0.000 -0.763
F5 -1.302 0.000 -0.763

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78291.78291.69661.6966
F21.78293.54822.38142.3814
F31.78293.54822.38142.3814
F41.69662.38142.38142.6030
F51.69662.38142.38142.6030

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 168.584 F2 Se1 F4 86.342
F2 Se1 F5 86.342 F3 Se1 F4 86.342
F3 Se1 F5 86.342 F4 Se1 F5 100.192
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability