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

using model chemistry: MP2/6-311G**

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 MP2/6-311G**
 hartrees
Energy at 0K-506.896925
Energy at 298.15K-506.897900
HF Energy-506.400517
Nuclear repulsion energy81.895881
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 MP2/6-311G**
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 1805 1716 505.17      
2 Σ 842 800 32.36      
3 Π 445 423 0.09      
3 Π 445 423 0.09      

Unscaled Zero Point Vibrational Energy (zpe) 1768.5 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 1680.5 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 MP2/6-311G**
B
0.21547

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

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 -0.562
S3 0.000 0.000 1.001

Atom - Atom Distances (Å)
  N1 N2 S3
N11.16522.7282
N21.16521.5631
S32.72821.5631

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