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All results from a given calculation for NSO (sulfinyl amidogen)

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-527.422114
Energy at 298.15K-527.422815
HF Energy-526.800788
Nuclear repulsion energy96.104490
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(T)/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' 1208 1146        
2 A' 1057 1002        
3 A' 313 297        

Unscaled Zero Point Vibrational Energy (zpe) 1289.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 1222.8 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(T)/cc-pVTZ
ABC
2.40050 0.31615 0.27936

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.328 0.000
N2 1.418 -0.214 0.000
O3 -1.241 -0.468 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.51771.4739
N21.51772.6705
O31.47392.6705

picture of sulfinyl amidogen state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N2 S1 O3 126.416
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability