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All results from a given calculation for Se2 (Selenium diatomic)

using model chemistry: ROMP2/SDD

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at ROMP2/SDD
 hartrees
Energy at 0K-18.248458
Energy at 298.15K-18.244333
Nuclear repulsion energy8.066998
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 ROMP2/SDD
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 281 281        

Unscaled Zero Point Vibrational Energy (zpe) 140.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 140.6 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 ROMP2/SDD
B
0.07560

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/SDD

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Se1 0.000 0.000 1.181
Se2 0.000 0.000 -1.181

Atom - Atom Distances (Å)
  Se1 Se2
Se12.3623
Se22.3623

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