return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: MP2=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 MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-2799.359754
Energy at 298.15K 
HF Energy-2797.635045
Nuclear repulsion energy475.436331
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 MP2=FULL/6-311+G(3df,2p)
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 754 711 57.28 15.55 0.00 0.01
2 A1 577 544 0.97 13.04 0.44 0.61
3 A1 369 348 28.92 1.25 0.27 0.43
4 A1 174 164 1.19 0.44 0.64 0.78
5 A2 368 347 0.00 1.22 0.75 0.86
6 B1 740 697 112.83 4.56 0.75 0.86
7 B1 249 235 13.22 0.02 0.75 0.86
8 B2 632 596 372.83 0.87 0.75 0.86
9 B2 403 380 14.95 0.84 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2133.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 2010.9 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 MP2=FULL/6-311+G(3df,2p)
ABC
0.17773 0.11300 0.09243

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.323
F2 0.000 1.765 0.145
F3 0.000 -1.765 0.145
F4 1.298 0.000 -0.756
F5 -1.298 0.000 -0.756

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77391.77391.68821.6882
F21.77393.52982.36882.3688
F31.77393.52982.36882.3688
F41.68822.36882.36882.5962
F51.68822.36882.36882.5962

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 168.436 F2 Se1 F4 86.307
F2 Se1 F5 86.307 F3 Se1 F4 86.307
F3 Se1 F5 86.307 F4 Se1 F5 100.514
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability