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

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-2596.435968
Energy at 298.15K 
HF Energy-2596.120406
Nuclear repulsion energy194.082834
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 QCISD/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 645 622 15.52      
2 A1 228 220 10.56      
3 B2 650 626 33.40      

Unscaled Zero Point Vibrational Energy (zpe) 761.6 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 733.9 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 QCISD/6-31G
ABC
0.45372 0.23921 0.15663

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.416
F2 0.000 1.362 -0.785
F3 0.000 -1.362 -0.785

Atom - Atom Distances (Å)
  Se1 F2 F3
Se11.81591.8159
F21.81592.7238
F31.81592.7238

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 97.177
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability