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

using model chemistry: CCSD(T)/cc-pV(T+d)Z

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 CCSD(T)/cc-pV(T+d)Z
 hartrees
Energy at 0K-452.331924
Energy at 298.15K-452.331670
HF Energy-451.958868
Nuclear repulsion energy39.487725
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 CCSD(T)/cc-pV(T+d)Z
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 1232 1189        

Unscaled Zero Point Vibrational Energy (zpe) 616.2 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 594.6 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 CCSD(T)/cc-pV(T+d)Z
B
0.76860

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.457
N2 0.000 0.000 -1.044

Atom - Atom Distances (Å)
  S1 N2
S11.5008
N21.5008

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