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

using model chemistry: MP4/6-311G**

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 MP4/6-311G**
 hartrees
Energy at 0K-506.932610
Energy at 298.15K-506.933546
HF Energy-506.401556
Nuclear repulsion energy81.360765
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 MP4/6-311G**
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 1813 1758        
2 Σ 815 791        
3 Π 427 414        
3 Π 427 414        

Unscaled Zero Point Vibrational Energy (zpe) 1741.2 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 1688.4 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 MP4/6-311G**
B
0.21256

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.736
N2 0.000 0.000 -0.571
S3 0.000 0.000 1.009

Atom - Atom Distances (Å)
  N1 N2 S3
N11.16442.7447
N21.16441.5804
S32.74471.5804

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