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

using model chemistry: MP2=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-504.120440
Energy at 298.15K-504.121320
HF Energy-503.784039
Nuclear repulsion energy78.065813
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/3-21G
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 1499 1431 471.27      
2 Σ 683 652 53.37      
3 Π 431 411 0.00      
3 Π 431 411 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 1521.4 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 1452.6 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/3-21G
B
0.19512

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.801
N2 0.000 0.000 -0.615
S3 0.000 0.000 1.057

Atom - Atom Distances (Å)
  N1 N2 S3
N11.18582.8574
N21.18581.6716
S32.85741.6716

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