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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-453.976676
Energy at 298.15K-453.980704
HF Energy-453.660185
Nuclear repulsion energy54.319820
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 3500 3284 12.29      
2 A1 1433 1345 40.88      
3 A1 617 579 11.13      
4 E 3611 3388 66.38      
4 E 3611 3388 66.38      
5 E 1731 1624 40.36      
5 E 1731 1624 40.36      
6 E 888 833 44.23      
6 E 888 833 44.23      

Unscaled Zero Point Vibrational Energy (zpe) 9004.1 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8448.5 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
6.12873 0.39522 0.39522

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 0.954 -1.461
H4 0.826 -0.477 -1.461
H5 -0.826 -0.477 -1.461

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85601.01961.01961.0196
S21.85602.41292.41292.4129
H31.01962.41291.65201.6520
H41.01962.41291.65201.6520
H51.01962.41291.65201.6520

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.700 S2 N1 H4 110.700
S2 N1 H5 110.700 H3 N1 H4 108.215
H3 N1 H5 108.215 H4 N1 H5 108.215
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability