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

using model chemistry: CCSD(T)=FULL/cc-pV(T+d)Z

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(T)=FULL/cc-pV(T+d)Z
 hartrees
Energy at 0K-527.559485
Energy at 298.15K 
HF Energy-526.787841
Nuclear repulsion energy88.068484
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(T)=FULL/cc-pV(T+d)Z
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' 1645 1577        
2 A' 813 780        
3 A' 507 486        

Unscaled Zero Point Vibrational Energy (zpe) 1482.2 cm-1
Scaled (by 0.9591) Zero Point Vibrational Energy (zpe) 1421.5 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 CCSD(T)=FULL/cc-pV(T+d)Z
ABC
7.66312 0.21709 0.21111

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.617 0.000
S2 -0.508 -0.889 0.000
O3 1.017 1.237 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.58951.1906
S21.58952.6161
O31.19062.6161

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 140.021
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability