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

using model chemistry: MP4=FULL/cc-pVTZ

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 MP4=FULL/cc-pVTZ
 hartrees
Energy at 0K-507.124536
Energy at 298.15K-507.125553
HF Energy-506.436890
Nuclear repulsion energy81.759570
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 MP4=FULL/cc-pVTZ
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 1856 1787        
2 Σ 813 783        
3 Π 473 456        
3 Π 473 456        

Unscaled Zero Point Vibrational Energy (zpe) 1807.4 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 1740.4 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 MP4=FULL/cc-pVTZ
B
0.21446

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.725
N2 0.000 0.000 -0.573
S3 0.000 0.000 1.006

Atom - Atom Distances (Å)
  N1 N2 S3
N11.15182.7307
N21.15181.5789
S32.73071.5789

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