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All results from a given calculation for AsS (Arsenic monosulfide)

using model chemistry: MP2=FULL/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=FULL/6-311G**
 hartrees
Energy at 0K-2632.410398
Energy at 298.15K-2632.408611
HF Energy-2631.685893
Nuclear repulsion energy136.385229
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=FULL/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 655 622 171.72      

Unscaled Zero Point Vibrational Energy (zpe) 327.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 310.8 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 MP2=FULL/6-311G**
B
0.17924

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.669
S2 0.000 0.000 -1.380

Atom - Atom Distances (Å)
  As1 S2
As12.0487
S22.0487

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