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

using model chemistry: MP3=FULL/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/cc-pVTZ
 hartrees
Energy at 0K-527.443866
Energy at 298.15K-527.444754
HF Energy-526.788049
Nuclear repulsion energy89.089729
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 MP3=FULL/cc-pVTZ
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' 1977 1844 489.93      
2 A' 904 843 49.56      
3 A' 518 483 1.02      

Unscaled Zero Point Vibrational Energy (zpe) 1699.7 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 1585.2 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 MP3=FULL/cc-pVTZ
ABC
8.24296 0.22124 0.21545

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.606 0.000
S2 -0.495 -0.885 0.000
O3 0.989 1.240 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.57091.1748
S21.57092.5916
O31.17482.5916

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 141.005
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability