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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-507.085482
Energy at 298.15K-507.081407
HF Energy-506.373584
Nuclear repulsion energy81.481513
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 CBS-Q
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 2610 2610 292.31      
2 Σ 579 579 43.54      
3 Π 465 465 1.69      
3 Π 465 465 1.69      

Unscaled Zero Point Vibrational Energy (zpe) 2059.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2059.1 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 CBS-Q
B
0.21440

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.711
N2 0.000 0.000 -0.628
S3 0.000 0.000 1.023

Atom - Atom Distances (Å)
  N1 N2 S3
N11.08312.7343
N21.08311.6512
S32.73431.6512

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