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

using model chemistry: MP3=FULL/cc-pV(T+d)Z

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-527.502788
Energy at 298.15K 
HF Energy-526.812321
Nuclear repulsion energy99.762390
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 MP3=FULL/cc-pV(T+d)Z
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' 1416 1416 210.86      
2 A' 1173 1173 47.27      
3 A' 403 403 48.44      

Unscaled Zero Point Vibrational Energy (zpe) 1496.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1496.0 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 MP3=FULL/cc-pV(T+d)Z
ABC
2.42778 0.34571 0.30262

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.326 0.000
N2 1.356 -0.218 0.000
O3 -1.186 -0.461 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.46081.4235
N21.46082.5536
O31.42352.5536

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 124.592
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability