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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-35.411898
Energy at 298.15K-35.412758
HF Energy-35.085838
Nuclear repulsion energy29.033489
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/CEP-121G
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' 1772 1729 506.84 2089.78 0.37 0.54
2 A' 825 805 163.87 230.86 0.45 0.62
3 A' 509 496 5.37 59.91 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1552.3 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 1515.1 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/CEP-121G
ABC
5.78894 0.19966 0.19300

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.664 0.000
S2 -0.567 -0.905 0.000
O3 1.133 1.229 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.66851.2663
S21.66852.7285
O31.26632.7285

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 136.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability