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

using model chemistry: QCISD/cc-pCVDZ

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/cc-pCVDZ
 hartrees
Energy at 0K-452.209219
Energy at 298.15K-452.208958
HF Energy-451.907795
Nuclear repulsion energy38.711335
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/cc-pCVDZ
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 1153 1153 19.62      

Unscaled Zero Point Vibrational Energy (zpe) 576.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 576.6 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/cc-pCVDZ
B
0.73852

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pCVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.466
N2 0.000 0.000 -1.065

Atom - Atom Distances (Å)
  S1 N2
S11.5310
N21.5310

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