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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-527.197847
Energy at 298.15K-527.198491
HF Energy-526.739281
Nuclear repulsion energy96.232924
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/aug-cc-pVDZ
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' 1179 1131 692.10 2503.88 0.31 0.47
2 A' 921 884 106.53 58.25 0.61 0.75
3 A' 289 277 48.51 11.95 0.54 0.70

Unscaled Zero Point Vibrational Energy (zpe) 1194.8 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 1145.8 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 MP2/aug-cc-pVDZ
ABC
2.22742 0.32319 0.28224

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
S1 0.000 0.342 0.000
N2 1.397 -0.188 0.000
O3 -1.222 -0.518 0.000

Atom - Atom Distances (Å)
  S1 N2 O3
S11.49371.4943
N21.49372.6395
O31.49432.6395

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 124.102
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability