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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: CCSD(T)/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/TZVP
 hartrees
Energy at 0K-527.306300
Energy at 298.15K-527.307142
HF Energy-526.760793
Nuclear repulsion energy87.006729
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)/TZVP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 511 492        
2 A' 1592 1532        
3 A' 783 753        

Unscaled Zero Point Vibrational Energy (zpe) 1442.6 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1388.5 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)/TZVP
ABC
6.78057 0.21348 0.20696

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.642 0.000
S2 -0.524 -0.892 0.000
O3 1.048 1.222 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.62081.1981
S21.62082.6347
O31.19812.6347

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 137.841
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability