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

using model chemistry: MP2/6-311+G(3df,2p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-311+G(3df,2p)
 hartrees
Energy at 0K-527.374348
Energy at 298.15K 
HF Energy-526.747449
Nuclear repulsion energy97.633495
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 MP2/6-311+G(3df,2p)
Rotational Constants (cm-1) from geometry optimized at MP2/6-311+G(3df,2p)
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.149 0.000
N2 1.433 0.351 0.000
O3 -1.254 -0.605 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.44721.4633
N21.44722.8520
O31.46332.8520

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 156.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability