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

using model chemistry: CCSD(T)/aug-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 CCSD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-452.338270
Energy at 298.15K-452.338014
HF Energy-451.945205
Nuclear repulsion energy39.150617
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)/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 1206 1170        

Unscaled Zero Point Vibrational Energy (zpe) 602.9 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 584.8 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)/aug-cc-pVTZ
B
0.75554

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.461
N2 0.000 0.000 -1.053

Atom - Atom Distances (Å)
  S1 N2
S11.5137
N21.5137

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