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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-4629.243134
Energy at 298.15K-4629.239449
HF Energy-4629.140781
Nuclear repulsion energy267.279858
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 CID/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 370 346 7.83      

Unscaled Zero Point Vibrational Energy (zpe) 184.8 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 172.8 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 CID/6-31G
B
0.08834

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 -1.127
Se2 0.000 0.000 1.094

Atom - Atom Distances (Å)
  As1 Se2
As12.2214
Se22.2214

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