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

using model chemistry: CCSD/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/cc-pCVTZ
 hartrees
Energy at 0K-527.402878
Energy at 298.15K 
HF Energy-526.790334
Nuclear repulsion energy88.478266
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 CCSD/cc-pCVTZ
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' 1707 1707 591.67      
2 A' 819 819 55.45      
3 A' 512 512 2.32      

Unscaled Zero Point Vibrational Energy (zpe) 1519.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1519.1 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 CCSD/cc-pCVTZ
ABC
7.94651 0.21850 0.21265

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pCVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.615 0.000
S2 -0.499 -0.891 0.000
O3 0.998 1.243 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58671.1789
S21.58672.6064
O31.17892.6064

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 140.488
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability