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

using model chemistry: MP2/3-21G

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 MP2/3-21G
 hartrees
Energy at 0K-2619.086136
Energy at 298.15K-2619.084080
HF Energy-2619.015099
Nuclear repulsion energy127.327518
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 MP2/3-21G
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 321 306 0.11      

Unscaled Zero Point Vibrational Energy (zpe) 160.5 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 153.2 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 MP2/3-21G
B
0.15622

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.717
S2 0.000 0.000 -1.478

Atom - Atom Distances (Å)
  As1 S2
As12.1944
S22.1944

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