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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-506.917482
Energy at 298.15K-506.918389
HF Energy-506.401722
Nuclear repulsion energy80.389259
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)/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 2064 1986        
2 Σ 702 676        
3 Π 433 417        
3 Π 433 417        

Unscaled Zero Point Vibrational Energy (zpe) 1815.8 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1747.7 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)/aug-cc-pVDZ
B
0.20678

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.747
N2 0.000 0.000 -0.601
S3 0.000 0.000 1.027

Atom - Atom Distances (Å)
  N1 N2 S3
N11.14602.7741
N21.14601.6282
S32.77411.6282

picture of Nitrogen sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 S3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability