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

using model chemistry: CISD/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 CISD/cc-pVTZ
 hartrees
Energy at 0K-527.317852
Energy at 298.15K-527.318735
HF Energy-526.788641
Nuclear repulsion energy89.030067
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 CISD/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' 526 489 1.52      
2 A' 1976 1837 534.78      
3 A' 862 802 70.99      

Unscaled Zero Point Vibrational Energy (zpe) 1682.1 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1564.0 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 CISD/cc-pVTZ
ABC
8.30277 0.22067 0.21495

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.609 0.000
S2 -0.491 -0.889 0.000
O3 0.981 1.246 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.57701.1698
S21.57702.5936
O31.16982.5936

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 141.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability