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

using model chemistry: MP3=FULL/cc-pCVDZ

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-pCVDZ
 hartrees
Energy at 0K-527.454441
Energy at 298.15K 
HF Energy-526.731659
Nuclear repulsion energy95.445669
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-pCVDZ
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' 1286 1286 347.63      
2 A' 765 765 35.00      
3 A' 347 347 34.54      

Unscaled Zero Point Vibrational Energy (zpe) 1199.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1199.3 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-pCVDZ
ABC
1.79995 0.33423 0.28189

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.377 0.000
N2 1.383 -0.323 0.000
O3 -1.210 -0.472 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.55031.4786
N21.55032.5981
O31.47862.5981

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 118.114
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability