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

using model chemistry: CCD/6-311G*

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 CCD/6-311G*
 hartrees
Energy at 0K-452.197330
Energy at 298.15K-452.197072
HF Energy-451.925820
Nuclear repulsion energy40.655948
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 CCD/6-311G*
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 1188 1135 50.23      

Unscaled Zero Point Vibrational Energy (zpe) 594.1 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 567.4 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 CCD/6-311G*
B
0.81458

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.450
N2 0.000 0.000 -1.028

Atom - Atom Distances (Å)
  S1 N2
S11.4774
N21.4774

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