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

using model chemistry: CCD/aug-cc-pVTZ

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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-2499.788569
Energy at 298.15K-2499.786814
HF Energy-2499.328370
Nuclear repulsion energy93.491087
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 CCD/aug-cc-pVTZ
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 721 690 77.06      

Unscaled Zero Point Vibrational Energy (zpe) 360.3 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 344.8 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 CCD/aug-cc-pVTZ
B
0.36610

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 0.363
F2 0.000 0.000 -1.370

Atom - Atom Distances (Å)
  Se1 F2
Se11.7320
F21.7320

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