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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-2798.552858
Energy at 298.15K 
HF Energy-2797.535981
Nuclear repulsion energy466.455383
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/aug-cc-pVDZ
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 737 707 55.44 17.42 0.00 0.01
2 A1 580 556 1.52 15.30 0.44 0.61
3 A1 348 334 27.15 1.31 0.27 0.43
4 A1 159 153 1.09 0.51 0.68 0.81
5 A2 348 333 0.00 1.43 0.75 0.86
6 B1 722 692 111.63 5.04 0.75 0.86
7 B1 234 224 13.05 0.02 0.75 0.86
8 B2 643 617 370.46 0.78 0.75 0.86
9 B2 382 366 12.01 0.88 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2076.1 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1991.0 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/aug-cc-pVDZ
ABC
0.17023 0.10902 0.08904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.795 0.155
F3 0.000 -1.795 0.155
F4 1.327 0.000 -0.774
F5 -1.327 0.000 -0.774

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.80351.80351.72381.7238
F21.80353.59052.41782.4178
F31.80353.59052.41782.4178
F41.72382.41782.41782.6532
F51.72382.41782.41782.6532

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 169.069 F2 Se1 F4 86.513
F2 Se1 F5 86.513 F3 Se1 F4 86.513
F3 Se1 F5 86.513 F4 Se1 F5 100.633
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability