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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-449.983453
Energy at 298.15K-449.983188
HF Energy-449.754627
Nuclear repulsion energy38.488012
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/3-21G*
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 1131 1087 21.96      

Unscaled Zero Point Vibrational Energy (zpe) 565.3 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 543.3 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/3-21G*
B
0.73003

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.469
N2 0.000 0.000 -1.071

Atom - Atom Distances (Å)
  S1 N2
S11.5399
N21.5399

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