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

using model chemistry: CCSD(T)/TZVP

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)/TZVP
 hartrees
Energy at 0K-506.931996
Energy at 298.15K-506.932828
HF Energy-506.421013
Nuclear repulsion energy81.172914
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)/TZVP
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 2079 2001        
2 Σ 721 694        
3 Π 390 375        
3 Π 390 375        

Unscaled Zero Point Vibrational Energy (zpe) 1789.5 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 1722.4 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)/TZVP
B
0.21078

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.730
N2 0.000 0.000 -0.596
S3 0.000 0.000 1.018

Atom - Atom Distances (Å)
  N1 N2 S3
N11.13312.7472
N21.13311.6141
S32.74721.6141

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