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

using model chemistry: MP2/6-31G

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 MP2/6-31G
 hartrees
Energy at 0K-451.943349
Energy at 298.15K-451.942985
HF Energy-451.834977
Nuclear repulsion energy36.369564
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 MP2/6-31G
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 723 692 26.98      

Unscaled Zero Point Vibrational Energy (zpe) 361.6 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 346.0 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 MP2/6-31G
B
0.65187

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.471
N2 0.000 0.000 -1.075

Atom - Atom Distances (Å)
  S1 N2
S11.5459
N21.5459

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