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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-2796.225238
Energy at 298.15K 
HF Energy-2795.304418
Nuclear repulsion energy469.378598
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/6-31+G**
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 765 718 63.13 14.73 0.00 0.01
2 A1 581 545 0.68 16.39 0.41 0.59
3 A1 360 338 28.29 1.38 0.31 0.47
4 A1 186 174 2.94 0.51 0.53 0.69
5 A2 351 329 0.00 1.49 0.75 0.86
6 B1 752 706 112.84 5.21 0.75 0.86
7 B1 223 209 14.07 0.05 0.75 0.86
8 B2 619 582 400.81 0.69 0.75 0.86
9 B2 396 372 10.63 1.03 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2116.0 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 1987.4 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/6-31+G**
ABC
0.17436 0.10814 0.09082

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.320
F2 0.000 1.795 0.189
F3 0.000 -1.795 0.189
F4 1.290 0.000 -0.794
F5 -1.290 0.000 -0.794

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.79971.79971.70461.7046
F21.79973.58972.41882.4188
F31.79973.58972.41882.4188
F41.70462.41882.41882.5796
F51.70462.41882.41882.5796

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 171.598 F2 Se1 F4 87.255
F2 Se1 F5 87.255 F3 Se1 F4 87.255
F3 Se1 F5 87.255 F4 Se1 F5 98.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability