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

using model chemistry: CID/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-2599.440228
Energy at 298.15K 
HF Energy-2598.763076
Nuclear repulsion energy206.859178
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/Def2TZVPP
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 774 774 71.08      
2 A1 296 296 6.68      
3 B2 742 742 115.92      

Unscaled Zero Point Vibrational Energy (zpe) 905.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 905.9 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/Def2TZVPP
ABC
0.49756 0.27844 0.17853

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.397
F2 0.000 1.262 -0.750
F3 0.000 -1.262 -0.750

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.70561.7056
F21.70562.5246
F31.70562.5246

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 95.479
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability