return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for NNS (Nitrogen sulfide)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-506.608067
Energy at 298.15K-506.608855
HF Energy-506.264921
Nuclear repulsion energy78.007971
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/SDD
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 1493 1441 479.26      
2 Σ 698 674 41.67      
3 Π 382 369 0.43      
3 Π 382 369 0.43      

Unscaled Zero Point Vibrational Energy (zpe) 1477.2 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 1425.9 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/SDD
B
0.19536

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/SDD

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.810
N2 0.000 0.000 -0.596
S3 0.000 0.000 1.053

Atom - Atom Distances (Å)
  N1 N2 S3
N11.21342.8627
N21.21341.6493
S32.86271.6493

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