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

using model chemistry: CCD/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-2799.021834
Energy at 298.15K 
HF Energy-2797.741201
Nuclear repulsion energy480.379992
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 CCD/aug-cc-pVTZ
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 798 763 57.04      
2 A1 608 582 0.68      
3 A1 394 377 34.54      
4 A1 177 169 0.98      
5 A2 400 382 0.00      
6 B1 781 748 110.25      
7 B1 270 258 15.33      
8 B2 659 631 376.61      
9 B2 434 416 23.38      

Unscaled Zero Point Vibrational Energy (zpe) 2260.1 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2162.9 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 CCD/aug-cc-pVTZ
ABC
0.18139 0.11584 0.09429

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.326
F2 0.000 1.745 0.125
F3 0.000 -1.745 0.125
F4 1.289 0.000 -0.740
F5 -1.289 0.000 -0.740

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.75641.75641.67231.6723
F21.75643.48972.33532.3353
F31.75643.48972.33532.3353
F41.67232.33532.33532.5772
F51.67232.33532.33532.5772

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 166.873 F2 Se1 F4 85.822
F2 Se1 F5 85.822 F3 Se1 F4 85.822
F3 Se1 F5 85.822 F4 Se1 F5 100.808
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability