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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-2586.793492
Energy at 298.15K 
HF Energy-2586.461907
Nuclear repulsion energy201.837076
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 775 721 26.68      
2 A1 283 263 8.12      
3 B2 769 716 50.33      

Unscaled Zero Point Vibrational Energy (zpe) 913.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 850.1 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
0.48742 0.25988 0.16950

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 0.401
F2 0.000 1.307 -0.758
F3 0.000 -1.307 -0.758

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74651.7465
F21.74652.6132
F31.74652.6132

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 96.858
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability