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

using model chemistry: CCD/6-31G**

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/6-31G**
 hartrees
Energy at 0K-452.166921
Energy at 298.15K-452.166681
HF Energy-451.884695
Nuclear repulsion energy39.073902
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/6-31G**
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 1518 1423 111.10      

Unscaled Zero Point Vibrational Energy (zpe) 758.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 711.5 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 CCD/6-31G**
B
0.75242

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.462
N2 0.000 0.000 -1.055

Atom - Atom Distances (Å)
  S1 N2
S11.5168
N21.5168

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