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

using model chemistry: CCSD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-527.404634
Energy at 298.15K 
HF Energy-526.816229
Nuclear repulsion energy97.507852
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/cc-pCVTZ
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' 1293 1293 112.74      
2 A' 1057 1057 15.38      
3 A' 350 350 38.10      

Unscaled Zero Point Vibrational Energy (zpe) 1350.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1350.1 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/cc-pCVTZ
ABC
2.19407 0.33434 0.29013

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.342 0.000
N2 1.382 -0.264 0.000
O3 -1.209 -0.453 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.50871.4469
N21.50872.5974
O31.44692.5974

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 122.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability