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

using model chemistry: CCSD(T)=FULL/aug-cc-pCVTZ

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 CCSD(T)=FULL/aug-cc-pCVTZ
 hartrees
Energy at 0K-452.728903
Energy at 298.15K 
HF Energy-451.949933
Nuclear repulsion energy39.419627
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 CCSD(T)=FULL/aug-cc-pCVTZ
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 1227 1227        

Unscaled Zero Point Vibrational Energy (zpe) 613.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 613.4 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 CCSD(T)=FULL/aug-cc-pCVTZ
B
0.76595

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/aug-cc-pCVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.000 0.458
N2 0.000 0.000 -1.046

Atom - Atom Distances (Å)
  S1 N2
S11.5034
N21.5034

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