return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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-453.808705
Energy at 298.15K-453.812691
HF Energy-453.631888
Nuclear repulsion energy52.300208
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 3507 3507 14.92      
2 A1 1411 1411 100.79      
3 A1 572 572 18.27      
4 E 3634 3634 56.53      
4 E 3634 3634 56.53      
5 E 1765 1765 54.55      
5 E 1765 1765 54.55      
6 E 853 853 53.80      
6 E 853 853 53.80      

Unscaled Zero Point Vibrational Energy (zpe) 8995.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8995.9 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
5.98224 0.35868 0.35868

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 -1.170
S2 0.000 0.000 0.792
H3 0.000 0.965 -1.494
H4 0.836 -0.483 -1.494
H5 -0.836 -0.483 -1.494

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.96251.01821.01821.0182
S21.96252.48152.48152.4815
H31.01822.48151.67211.6721
H41.01822.48151.67211.6721
H51.01822.48151.67211.6721

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 108.524 S2 N1 H4 108.524
S2 N1 H5 108.524 H3 N1 H4 110.401
H3 N1 H5 110.401 H4 N1 H5 110.401
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability