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

using model chemistry: QCISD(T)/TZVP

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(T)/TZVP
 hartrees
Energy at 0K-2632.091816
Energy at 298.15K-2632.089959
HF Energy-2631.727090
Nuclear repulsion energy135.938241
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(T)/TZVP
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 538 518        

Unscaled Zero Point Vibrational Energy (zpe) 268.7 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 258.9 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(T)/TZVP
B
0.17808

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.671
S2 0.000 0.000 -1.384

Atom - Atom Distances (Å)
  As1 S2
As12.0553
S22.0553

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