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: QCISD(T)/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 QCISD(T)/Def2TZVPP
 hartrees
Energy at 0K-527.433041
Energy at 298.15K-527.433876
HF Energy-526.785046
Nuclear repulsion energy87.684323
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 QCISD(T)/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' 503 503        
2 A' 1587 1587        
3 A' 786 786        

Unscaled Zero Point Vibrational Energy (zpe) 1437.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1437.6 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 QCISD(T)/Def2TZVPP
ABC
7.30814 0.21586 0.20966

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/Def2TZVPP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.625 0.000
S2 -0.515 -0.889 0.000
O3 1.031 1.230 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.59921.1950
S21.59922.6227
O31.19502.6227

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 139.204
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability