return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCD/3-21G

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/3-21G
 hartrees
Energy at 0K-524.313016
Energy at 298.15K-524.313782
HF Energy-524.006850
Nuclear repulsion energy84.288614
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/3-21G
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' 1498 1456 467.66      
2 A' 726 706 94.42      
3 A' 450 438 0.94      

Unscaled Zero Point Vibrational Energy (zpe) 1337.0 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 1299.9 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/3-21G
ABC
6.59402 0.19943 0.19357

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.667 0.000
S2 -0.529 -0.932 0.000
O3 1.059 1.280 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.68371.2239
S21.68372.7231
O31.22392.7231

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 138.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability