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

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-2798.526821
Energy at 298.15K 
HF Energy-2797.540371
Nuclear repulsion energy466.153400
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 MP2/6-311G*
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 703 668 54.48 12.27 0.00 0.01
2 A1 566 538 1.27 11.54 0.52 0.68
3 A1 353 336 32.47 1.29 0.44 0.61
4 A1 162 154 1.00 0.51 0.70 0.82
5 A2 349 332 0.00 2.04 0.75 0.86
6 B1 689 655 94.50 4.59 0.75 0.86
7 B1 233 221 14.15 0.05 0.75 0.86
8 B2 647 615 307.43 0.89 0.75 0.86
9 B2 386 367 14.59 1.45 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2044.2 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 1942.6 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 MP2/6-311G*
ABC
0.16947 0.10898 0.08898

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.325
F2 0.000 1.794 0.163
F3 0.000 -1.794 0.163
F4 1.329 0.000 -0.777
F5 -1.329 0.000 -0.777

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.80171.80171.72671.7267
F21.80173.58872.42272.4227
F31.80173.58872.42272.4227
F41.72672.42272.42272.6582
F51.72672.42272.42272.6582

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 169.651 F2 Se1 F4 86.700
F2 Se1 F5 86.700 F3 Se1 F4 86.700
F3 Se1 F5 86.700 F4 Se1 F5 100.665
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability