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

using model chemistry: CCSD/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 CCSD/6-31G*
 hartrees
Energy at 0K-2596.866172
Energy at 298.15K 
HF Energy-2596.393824
Nuclear repulsion energy202.286438
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 CCSD/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 741 699 40.24      
2 A1 268 253 6.56      
3 B2 729 689 74.26      

Unscaled Zero Point Vibrational Energy (zpe) 868.7 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 820.3 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 CCSD/6-31G*
ABC
0.48971 0.26099 0.17026

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.400
F2 0.000 1.304 -0.756
F3 0.000 -1.304 -0.756

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.74261.7426
F21.74262.6076
F31.74262.6076

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 96.869
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability