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

using model chemistry: CCSD/6-31G*

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/6-31G*
 hartrees
Energy at 0K-506.828489
Energy at 298.15K-506.829423
HF Energy-506.366151
Nuclear repulsion energy81.326683
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/6-31G*
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 2199 2077 379.85      
2 Σ 720 680 53.02      
3 Π 452 426 0.43      
3 Π 452 426 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 1911.3 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 1804.8 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/6-31G*
B
0.21162

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.727
N2 0.000 0.000 -0.594
S3 0.000 0.000 1.015

Atom - Atom Distances (Å)
  N1 N2 S3
N11.13352.7423
N21.13351.6089
S32.74231.6089

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