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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-2499.520326
Energy at 298.15K-2499.518540
HF Energy-2499.213974
Nuclear repulsion energy90.957219
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 MP2/6-311G**
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 656 623 44.31      

Unscaled Zero Point Vibrational Energy (zpe) 327.9 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 311.6 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 MP2/6-311G**
B
0.34652

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.373
F2 0.000 0.000 -1.408

Atom - Atom Distances (Å)
  Se1 F2
Se11.7803
F21.7803

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