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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-454.045680
Energy at 298.15K-454.049721
HF Energy-453.678493
Nuclear repulsion energy55.044511
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 MP2/6-31G(2df,p)
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3481 3288 13.59      
2 A1 1354 1279 32.57      
3 A1 654 618 3.08      
4 E 3606 3406 82.03      
4 E 3606 3406 82.03      
5 E 1672 1579 33.25      
5 E 1672 1579 33.25      
6 E 873 825 27.41      
6 E 873 825 27.41      

Unscaled Zero Point Vibrational Energy (zpe) 8895.3 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8401.6 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 MP2/6-31G(2df,p)
ABC
6.15012 0.40836 0.40836

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.081
S2 0.000 0.000 0.743
H3 0.000 0.952 -1.440
H4 0.825 -0.476 -1.440
H5 -0.825 -0.476 -1.440

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.82411.01741.01741.0174
S21.82412.38122.38122.3812
H31.01742.38121.64921.6492
H41.01742.38121.64921.6492
H51.01742.38121.64921.6492

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.628 S2 N1 H4 110.628
S2 N1 H5 110.628 H3 N1 H4 108.291
H3 N1 H5 108.291 H4 N1 H5 108.291
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability