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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-526.786665
Energy at 298.15K-526.787313
HF Energy-526.503283
Nuclear repulsion energy88.174162
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 CID/6-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 986 922 24.82      
2 A' 843 788 1.84      
3 A' 338 316 42.36      

Unscaled Zero Point Vibrational Energy (zpe) 1083.5 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1013.3 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 CID/6-31G
ABC
1.31341 0.30108 0.24494

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.442 0.000
N2 1.456 -0.373 0.000
O3 -1.274 -0.557 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.66891.6192
N21.66892.7366
O31.61922.7366

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 112.656
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability