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

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-2798.705381
Energy at 298.15K 
HF Energy-2797.657235
Nuclear repulsion energy476.285395
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 MP3/TZVP
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 757 708 61.00      
2 A1 580 542 0.43      
3 A1 385 360 39.48      
4 A1 181 169 1.26      
5 A2 392 366 0.00      
6 B1 742 694 106.05      
7 B1 265 248 18.09      
8 B2 626 585 387.34      
9 B2 429 402 21.10      

Unscaled Zero Point Vibrational Energy (zpe) 2177.9 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 2036.7 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 MP3/TZVP
ABC
0.17908 0.11294 0.09302

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.764 0.140
F3 0.000 -1.764 0.140
F4 1.288 0.000 -0.758
F5 -1.288 0.000 -0.758

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.77351.77351.68431.6843
F21.77353.52712.36122.3612
F31.77353.52712.36122.3612
F41.68432.36122.36122.5763
F51.68432.36122.36122.5763

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 167.853 F2 Se1 F4 86.091
F2 Se1 F5 86.091 F3 Se1 F4 86.091
F3 Se1 F5 86.091 F4 Se1 F5 99.775
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability