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

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

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-pVDZ
 hartrees
Energy at 0K-527.216922
Energy at 298.15K-527.217570
HF Energy-526.722577
Nuclear repulsion energy94.360681
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-pVDZ
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' 1151 1108        
2 A' 963 928        
3 A' 289 278        

Unscaled Zero Point Vibrational Energy (zpe) 1201.3 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1157.1 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)=FULL/cc-pVDZ
ABC
2.11613 0.31113 0.27125

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.349 0.000
N2 1.430 -0.245 0.000
O3 -1.251 -0.483 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54861.5025
N21.54862.6920
O31.50252.6920

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 123.837
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability