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All results from a given calculation for NS (Mononitrogen monosulfide)

using model chemistry: MP2/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-452.276259
Energy at 298.15K-452.276020
HF Energy-451.950169
Nuclear repulsion energy41.869341
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/cc-pCVTZ
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 1526 1454 35.07      

Unscaled Zero Point Vibrational Energy (zpe) 762.8 cm-1
Scaled (by 0.9532) Zero Point Vibrational Energy (zpe) 727.1 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/cc-pCVTZ
B
0.86393

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.442
N2 0.000 0.000 -1.011

Atom - Atom Distances (Å)
  S1 N2
S11.4526
N21.4526

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