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

using model chemistry: QCISD(T)/TZVP

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 QCISD(T)/TZVP
 hartrees
Energy at 0K-506.933671
Energy at 298.15K-506.934498
HF Energy-506.420628
Nuclear repulsion energy81.091214
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 QCISD(T)/TZVP
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 2072 1996        
2 Σ 720 694        
3 Π 388 374        
3 Π 388 374        

Unscaled Zero Point Vibrational Energy (zpe) 1783.9 cm-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1718.3 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 QCISD(T)/TZVP
B
0.21036

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/TZVP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.731
N2 0.000 0.000 -0.597
S3 0.000 0.000 1.019

Atom - Atom Distances (Å)
  N1 N2 S3
N11.13452.7500
N21.13451.6155
S32.75001.6155

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