return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: CCD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-527.249336
Energy at 298.15K-527.250228
HF Energy-526.753106
Nuclear repulsion energy88.548669
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/6-311G*
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' 537 513 0.15      
2 A' 1897 1812 546.96      
3 A' 880 840 73.11      

Unscaled Zero Point Vibrational Energy (zpe) 1656.9 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 1582.5 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/6-311G*
ABC
7.57862 0.21983 0.21363

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 0.000
S2 -0.508 -0.882 0.000
O3 1.016 1.224 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58251.1836
S21.58252.5993
O31.18362.5993

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 139.559
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability