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

using model chemistry: CID/6-31G*

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 CID/6-31G*
 hartrees
Energy at 0K-506.772170
Energy at 298.15K-506.773138
HF Energy-506.369340
Nuclear repulsion energy81.829523
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 CID/6-31G*
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 2325 2148 424.60      
2 Σ 720 665 64.24      
3 Π 472 436 0.83      
3 Π 472 436 0.83      

Unscaled Zero Point Vibrational Energy (zpe) 1994.5 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 1842.3 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 CID/6-31G*
B
0.21399

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.714
N2 0.000 0.000 -0.596
S3 0.000 0.000 1.011

Atom - Atom Distances (Å)
  N1 N2 S3
N11.11832.7248
N21.11831.6066
S32.72481.6066

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