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

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-527.184001
Energy at 298.15K-527.184666
HF Energy-526.692346
Nuclear repulsion energy97.378893
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 MP4=FULL/6-31G*
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' 1244 1196 0.00      
2 A' 1035 995 0.00      
3 A' 291 280 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1284.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1235.2 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 MP4=FULL/6-31G*
ABC
2.69152 0.31919 0.28535

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.311 0.000
N2 1.403 -0.136 0.000
O3 -1.228 -0.503 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.47251.4733
N21.47252.6561
O31.47332.6561

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 128.753
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability