return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-2795.386821
Energy at 298.15K 
HF Energy-2794.876519
Nuclear repulsion energy461.828751
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 CISD/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 726 680 34.21      
2 A1 601 564 0.00      
3 A1 361 339 61.09      
4 A1 110 103 0.63      
5 A2 373 350 0.00      
6 B1 749 702 66.87      
7 B1 271 254 27.15      
8 B2 689 646 237.03      
9 B2 391 367 26.55      

Unscaled Zero Point Vibrational Energy (zpe) 2135.0 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2002.2 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 CISD/6-31G
ABC
0.16158 0.11370 0.08525

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.348
F2 0.000 1.783 0.026
F3 0.000 -1.783 0.026
F4 1.423 0.000 -0.684
F5 -1.423 0.000 -0.684

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.81211.81211.75751.7575
F21.81213.56672.38932.3893
F31.81213.56672.38932.3893
F41.75752.38932.38932.8454
F51.75752.38932.38932.8454

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 159.553 F2 Se1 F4 84.019
F2 Se1 F5 84.019 F3 Se1 F4 84.019
F3 Se1 F5 84.019 F4 Se1 F5 108.095
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability