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

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

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/6-31G**
 hartrees
Energy at 0K-2796.136598
Energy at 298.15K 
HF Energy-2795.247868
Nuclear repulsion energy473.212030
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/6-31G**
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 784 733 52.05 11.69 0.00 0.00
2 A1 629 588 0.20 10.57 0.44 0.61
3 A1 371 347 30.76 0.89 0.48 0.65
4 A1 167 156 0.80 0.36 0.72 0.84
5 A2 369 345 0.00 1.45 0.75 0.86
6 B1 786 735 92.98 4.23 0.75 0.86
7 B1 246 230 12.51 0.03 0.75 0.86
8 B2 687 642 299.24 0.82 0.75 0.86
9 B2 406 380 15.00 1.01 0.75 0.86

Unscaled Zero Point Vibrational Energy (zpe) 2222.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 2076.9 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/6-31G**
ABC
0.17463 0.11264 0.09162

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.324
F2 0.000 1.766 0.147
F3 0.000 -1.766 0.147
F4 1.312 0.000 -0.760
F5 -1.312 0.000 -0.760

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77531.77531.70201.7020
F21.77533.53282.37992.3799
F31.77533.53282.37992.3799
F41.70202.37992.37992.6244
F51.70202.37992.37992.6244

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 168.529 F2 Se1 F4 86.351
F2 Se1 F5 86.351 F3 Se1 F4 86.351
F3 Se1 F5 86.351 F4 Se1 F5 100.885
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability