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

using model chemistry: MP2/aug-cc-pVTZ

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 MP2/aug-cc-pVTZ
 hartrees
Energy at 0K-507.029004
Energy at 298.15K-507.030028
HF Energy-506.434953
Nuclear repulsion energy82.031099
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 MP2/aug-cc-pVTZ
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 1801 1717 491.36      
2 Σ 839 800 29.89      
3 Π 473 450 0.16      
3 Π 473 450 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 1792.9 cm-1
Scaled (by 0.9529) Zero Point Vibrational Energy (zpe) 1708.4 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 MP2/aug-cc-pVTZ
B
0.21612

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.723
N2 0.000 0.000 -0.564
S3 0.000 0.000 1.000

Atom - Atom Distances (Å)
  N1 N2 S3
N11.15922.7231
N21.15921.5639
S32.72311.5639

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