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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-2796.561614
Energy at 298.15K 
HF Energy-2795.476247
Nuclear repulsion energy483.613762
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/6-31G(2df,p)
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 821 778 54.15      
2 A1 641 607 0.47      
3 A1 414 392 32.45      
4 A1 194 184 0.58      
5 A2 408 387 0.00      
6 B1 808 765 95.62      
7 B1 281 266 11.76      
8 B2 718 680 313.96      
9 B2 445 421 18.90      

Unscaled Zero Point Vibrational Energy (zpe) 2364.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2239.7 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 CCD/6-31G(2df,p)
ABC
0.18262 0.11754 0.09597

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.323
F2 0.000 1.727 0.133
F3 0.000 -1.727 0.133
F4 1.280 0.000 -0.744
F5 -1.280 0.000 -0.744

Atom - Atom Distances (Å)
  Se1 F2 F3 F4 F5
Se11.73781.73781.66701.6670
F21.73783.45482.32232.3223
F31.73783.45482.32232.3223
F41.66702.32232.32232.5603
F51.66702.32232.32232.5603

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 167.450 F2 Se1 F4 85.986
F2 Se1 F5 85.986 F3 Se1 F4 85.986
F3 Se1 F5 85.986 F4 Se1 F5 100.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability