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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-454.004688
Energy at 298.15K-454.008708
HF Energy-453.670898
Nuclear repulsion energy54.410565
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 MP3=FULL/6-31G**
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 3561 3561 10.97      
2 A1 1409 1409 35.85      
3 A1 610 610 11.69      
4 E 3676 3676 63.44      
4 E 3676 3676 63.44      
5 E 1718 1718 35.66      
5 E 1718 1718 35.66      
6 E 875 875 40.98      
6 E 875 875 40.98      

Unscaled Zero Point Vibrational Energy (zpe) 9058.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9058.7 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 MP3=FULL/6-31G**
ABC
6.20897 0.39550 0.39550

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.101
S2 0.000 0.000 0.755
H3 0.000 0.948 -1.459
H4 0.821 -0.474 -1.459
H5 -0.821 -0.474 -1.459

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85611.01321.01321.0132
S21.85612.40902.40902.4090
H31.01322.40901.64131.6413
H41.01322.40901.64131.6413
H51.01322.40901.64131.6413

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.730 S2 N1 H4 110.730
S2 N1 H5 110.730 H3 N1 H4 108.184
H3 N1 H5 108.184 H4 N1 H5 108.184
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability