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

using model chemistry: QCISD(TQ)=FULL/cc-pVDZ

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(TQ)=FULL/cc-pVDZ
 hartrees
Energy at 0K-452.224294
Energy at 298.15K-452.224034
HF Energy-451.905888
Nuclear repulsion energy38.591769
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(TQ)=FULL/cc-pVDZ
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 1172 1172        

Unscaled Zero Point Vibrational Energy (zpe) 585.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 585.8 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(TQ)=FULL/cc-pVDZ
B
0.73412

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)=FULL/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.467
N2 0.000 0.000 -1.068

Atom - Atom Distances (Å)
  S1 N2
S11.5356
N21.5356

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