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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-452.222732
Energy at 298.15K-452.222473
HF Energy-451.917906
Nuclear repulsion energy39.121573
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/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 1173 1119 18.20      

Unscaled Zero Point Vibrational Energy (zpe) 586.3 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 559.4 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 QCISD/6-311G**
B
0.75426

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.461
N2 0.000 0.000 -1.054

Atom - Atom Distances (Å)
  S1 N2
S11.5150
N21.5150

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