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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-527.278482
Energy at 298.15K-527.279131
HF Energy-526.768894
Nuclear repulsion energy94.922429
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)/TZVP
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' 1156 1113        
2 A' 970 933        
3 A' 288 277        

Unscaled Zero Point Vibrational Energy (zpe) 1206.9 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1161.6 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)/TZVP
ABC
1.92931 0.32333 0.27692

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.365 0.000
N2 1.404 -0.282 0.000
O3 -1.229 -0.483 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.54631.4929
N21.54632.6410
O31.49292.6410

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 120.670
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability