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

using model chemistry: MP2=FULL/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-506.874210
Energy at 298.15K-506.875209
HF Energy-506.382510
Nuclear repulsion energy81.219054
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-pVDZ
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 1817 1726 431.06      
2 Σ 831 790 29.25      
3 Π 461 438 0.10      
3 Π 461 438 0.10      

Unscaled Zero Point Vibrational Energy (zpe) 1784.7 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 1696.2 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-pVDZ
B
0.21187

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.740
N2 0.000 0.000 -0.569
S3 0.000 0.000 1.010

Atom - Atom Distances (Å)
  N1 N2 S3
N11.17122.7504
N21.17121.5792
S32.75041.5792

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