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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-453.801478
Energy at 298.15K-453.805456
HF Energy-453.631923
Nuclear repulsion energy52.236390
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 CISD/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 3289 14.32      
2 A1 1409 1321 104.92      
3 A1 563 528 19.39      
4 E 3634 3408 56.27      
4 E 3634 3408 56.27      
5 E 1767 1657 54.40      
5 E 1767 1657 54.40      
6 E 849 796 53.77      
6 E 849 796 53.77      

Unscaled Zero Point Vibrational Energy (zpe) 8988.2 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 8429.1 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 CISD/6-31G
ABC
5.98770 0.35744 0.35744

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.173
S2 0.000 0.000 0.794
H3 0.000 0.965 -1.496
H4 0.836 -0.482 -1.496
H5 -0.836 -0.482 -1.496

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.96621.01771.01771.0177
S21.96622.48452.48452.4845
H31.01772.48451.67141.6714
H41.01772.48451.67141.6714
H51.01772.48451.67141.6714

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 108.520 S2 N1 H4 108.520
S2 N1 H5 108.520 H3 N1 H4 110.406
H3 N1 H5 110.406 H4 N1 H5 110.406
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability