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All results from a given calculation for SeF (Selenium monofluoride)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-2496.887723
Energy at 298.15K-2496.885935
HF Energy-2496.727668
Nuclear repulsion energy88.979561
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 CISD/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 Σ 658 617 22.90      

Unscaled Zero Point Vibrational Energy (zpe) 328.7 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 308.3 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 CISD/6-31G
B
0.33162

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.381
F2 0.000 0.000 -1.439

Atom - Atom Distances (Å)
  Se1 F2
Se11.8198
F21.8198

picture of Selenium monofluoride state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability