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

using model chemistry: MP2=FULL/cc-pV(T+d)Z

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-pV(T+d)Z
 hartrees
Energy at 0K-507.148161
Energy at 298.15K-507.149222
HF Energy-506.437160
Nuclear repulsion energy82.481807
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-pV(T+d)Z
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 1845 1749 456.45      
2 Σ 852 808 28.19      
3 Π 493 468 0.01      
3 Π 493 468 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 1841.9 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 1746.3 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 MP2=FULL/cc-pV(T+d)Z
B
0.21853

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pV(T+d)Z

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.714
N2 0.000 0.000 -0.559
S3 0.000 0.000 0.995

Atom - Atom Distances (Å)
  N1 N2 S3
N11.15452.7085
N21.15451.5540
S32.70851.5540

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