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

using model chemistry: MP3=FULL/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-527.450220
Energy at 298.15K-527.450995
HF Energy-526.806903
Nuclear repulsion energy98.757797
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/daug-cc-pVTZ
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' 1340 1340 248.97      
2 A' 1011 1011 41.89      
3 A' 382 382 42.94      

Unscaled Zero Point Vibrational Energy (zpe) 1366.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1366.4 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/daug-cc-pVTZ
ABC
2.19848 0.34545 0.29854

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.342 0.000
N2 1.357 -0.243 0.000
O3 -1.187 -0.471 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.47801.4394
N21.47802.5546
O31.43942.5546

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 122.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability