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

using model chemistry: MP3=FULL/aug-cc-pVDZ

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=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-2798.558358
Energy at 298.15K 
HF Energy-2797.539664
Nuclear repulsion energy471.716143
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=FULL/aug-cc-pVDZ
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 774 774 56.73      
2 A1 609 609 0.85      
3 A1 370 370 32.97      
4 A1 171 171 1.08      
5 A2 367 367 0.00      
6 B1 761 761 106.83      
7 B1 252 252 15.11      
8 B2 672 672 387.17      
9 B2 403 403 15.72      

Unscaled Zero Point Vibrational Energy (zpe) 2189.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2189.4 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 MP3=FULL/aug-cc-pVDZ
ABC
0.17420 0.11161 0.09119

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.330
F2 0.000 1.774 0.140
F3 0.000 -1.774 0.140
F4 1.311 0.000 -0.763
F5 -1.311 0.000 -0.763

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.78401.78401.70621.7062
F21.78403.54782.38332.3833
F31.78403.54782.38332.3833
F41.70622.38332.38332.6219
F51.70622.38332.38332.6219

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 167.811 F2 Se1 F4 86.104
F2 Se1 F5 86.104 F3 Se1 F4 86.104
F3 Se1 F5 86.104 F4 Se1 F5 100.412
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability