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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-507.194138
Energy at 298.15K-507.195182
HF Energy-506.447641
Nuclear repulsion energy82.514640
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=FULL/aug-cc-pVQZ
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 1834 1754 496.08      
2 Σ 853 816 29.52      
3 Π 484 463 0.13      
3 Π 484 463 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 1826.9 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 1747.2 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=FULL/aug-cc-pVQZ
B
0.21868

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.713
N2 0.000 0.000 -0.560
S3 0.000 0.000 0.994

Atom - Atom Distances (Å)
  N1 N2 S3
N11.15282.7072
N21.15281.5544
S32.70721.5544

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