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

using model chemistry: CID/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 CID/6-31G*
 hartrees
Energy at 0K-2795.962930
Energy at 298.15K 
HF Energy-2795.250983
Nuclear repulsion energy478.785992
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 CID/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 833 769 59.33      
2 A1 652 602 0.02      
3 A1 398 368 39.53      
4 A1 177 164 0.93      
5 A2 396 366 0.00      
6 B1 832 769 102.00      
7 B1 267 247 15.35      
8 B2 705 651 337.94      
9 B2 433 400 19.95      

Unscaled Zero Point Vibrational Energy (zpe) 2347.0 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 2167.9 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 CID/6-31G*
ABC
0.17911 0.11576 0.09359

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.327
F2 0.000 1.746 0.123
F3 0.000 -1.746 0.123
F4 1.301 0.000 -0.739
F5 -1.301 0.000 -0.739

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.75771.75771.68181.6818
F21.75773.49172.34162.3416
F31.75773.49172.34162.3416
F41.68182.34162.34162.6018
F51.68182.34162.34162.6018

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 166.676 F2 Se1 F4 85.784
F2 Se1 F5 85.784 F3 Se1 F4 85.784
F3 Se1 F5 85.784 F4 Se1 F5 101.346
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability