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

using model chemistry: MP2=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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-507.079855
Energy at 298.15K-507.080908
HF Energy-506.435466
Nuclear repulsion energy82.286689
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=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 1847 1753 466.54      
2 Σ 846 803 29.80      
3 Π 490 465 0.02      
3 Π 490 465 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 1835.9 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 1743.0 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=FULL/cc-pVTZ
B
0.21744

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.717
N2 0.000 0.000 -0.563
S3 0.000 0.000 0.998

Atom - Atom Distances (Å)
  N1 N2 S3
N11.15362.7143
N21.15361.5607
S32.71431.5607

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