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All results from a given calculation for AsSe (Arsenic monoselenide)

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-4634.542787
Energy at 298.15K-4634.539141
HF Energy-4634.137984
Nuclear repulsion energy275.739748
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/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 405 387 6.87      

Unscaled Zero Point Vibrational Energy (zpe) 202.6 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 193.6 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 QCISD/cc-pVTZ
B
0.09402

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.093
Se2 0.000 0.000 1.061

Atom - Atom Distances (Å)
  As1 Se2
As12.1533
Se22.1533

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