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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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)=FULL/cc-pVQZ
 hartrees
Energy at 0K-527.603245
Energy at 298.15K-527.603991
HF Energy-526.822868
Nuclear repulsion energy97.115770
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)=FULL/cc-pVQZ
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' 1248 1205        
2 A' 1067 1031        
3 A' 350 338        

Unscaled Zero Point Vibrational Energy (zpe) 1332.6 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 1286.8 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 CCSD(T)=FULL/cc-pVQZ
ABC
2.37152 0.32515 0.28595

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.329 0.000
N2 1.399 -0.226 0.000
O3 -1.224 -0.461 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50521.4571
N21.50522.6334
O31.45712.6334

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 125.486
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability