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All results from a given calculation for SeF2 (Selenium difluoride)

using model chemistry: CID/3-21G

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/3-21G
 hartrees
Energy at 0K-2586.511575
Energy at 298.15K 
HF Energy-2586.240634
Nuclear repulsion energy201.076799
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/3-21G
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 722 673 13.38      
2 A1 271 253 12.65      
3 B2 722 672 29.80      

Unscaled Zero Point Vibrational Energy (zpe) 857.6 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 799.0 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/3-21G
ABC
0.48556 0.25727 0.16817

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.402
F2 0.000 1.313 -0.759
F3 0.000 -1.313 -0.759

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.75291.7529
F21.75292.6264
F31.75292.6264

picture of Selenium difluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F2 Se1 F3 97.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability