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

using model chemistry: CCSD(T)/Def2TZVPP

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)/Def2TZVPP
 hartrees
Energy at 0K-527.428534
Energy at 298.15K-527.429218
HF Energy-526.811667
Nuclear repulsion energy96.942034
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)/Def2TZVPP
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' 1242 1242        
2 A' 1046 1046        
3 A' 300 300        

Unscaled Zero Point Vibrational Energy (zpe) 1294.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1294.1 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)/Def2TZVPP
ABC
2.38470 0.32333 0.28472

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.329 0.000
N2 1.403 -0.225 0.000
O3 -1.227 -0.461 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50791.4593
N21.50792.6409
O31.45932.6409

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 125.746
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability