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

using model chemistry: CCD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCD/Def2TZVPP
 hartrees
Energy at 0K-527.382379
Energy at 298.15K-527.383259
HF Energy-526.788233
Nuclear repulsion energy88.939703
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 CCD/Def2TZVPP
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' 518 518 1.20      
2 A' 1839 1839 577.60      
3 A' 886 886 59.84      

Unscaled Zero Point Vibrational Energy (zpe) 1621.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1621.5 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 CCD/Def2TZVPP
ABC
8.14873 0.22071 0.21489

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.605 0.000
S2 -0.498 -0.884 0.000
O3 0.997 1.238 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.57041.1805
S21.57042.5956
O31.18052.5956

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 140.894
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability