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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pCVTZ
 hartrees
Energy at 0K-452.337376
Energy at 298.15K-452.337123
HF Energy-451.959028
Nuclear repulsion energy39.381942
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)/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 1237 1237        

Unscaled Zero Point Vibrational Energy (zpe) 618.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 618.5 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 QCISD(T)/cc-pCVTZ
B
0.76449

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.458
N2 0.000 0.000 -1.047

Atom - Atom Distances (Å)
  S1 N2
S11.5048
N21.5048

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