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

using model chemistry: MP3=FULL/6-31+G**

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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-452.183709
Energy at 298.15K-452.183472
HF Energy-451.887743
Nuclear repulsion energy39.250135
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 MP3=FULL/6-31+G**
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 1595 1486 154.61      

Unscaled Zero Point Vibrational Energy (zpe) 797.5 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 742.9 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 MP3=FULL/6-31+G**
B
0.75922

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.459
N2 0.000 0.000 -1.048

Atom - Atom Distances (Å)
  S1 N2
S11.5070
N21.5070

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