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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-2632.150486
Energy at 298.15K-2632.148734
HF Energy-2631.789996
Nuclear repulsion energy137.975435
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 MP3/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 729 689 270.15      

Unscaled Zero Point Vibrational Energy (zpe) 364.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 344.5 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 MP3/cc-pVTZ
B
0.18344

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
As1 0.000 0.000 0.661
S2 0.000 0.000 -1.364

Atom - Atom Distances (Å)
  As1 S2
As12.0250
S22.0250

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