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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-454.017213
Energy at 298.15K-454.021200
HF Energy-453.688613
Nuclear repulsion energy53.998576
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/cc-pVDZ
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 3508 3325 10.83      
2 A1 1337 1267 30.24      
3 A1 597 566 8.75      
4 E 3620 3431 65.91      
4 E 3620 3431 65.91      
5 E 1665 1578 28.28      
5 E 1665 1578 28.28      
6 E 831 788 30.89      
6 E 831 788 30.89      

Unscaled Zero Point Vibrational Energy (zpe) 8835.7 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 8375.4 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/cc-pVDZ
ABC
6.13249 0.38971 0.38971

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.107
S2 0.000 0.000 0.761
H3 0.000 0.954 -1.476
H4 0.826 -0.477 -1.476
H5 -0.826 -0.477 -1.476

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86821.02251.02251.0225
S21.86822.43212.43212.4321
H31.02252.43211.65151.6515
H41.02252.43211.65151.6515
H51.02252.43211.65151.6515

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.166 S2 N1 H4 111.166
S2 N1 H5 111.166 H3 N1 H4 107.724
H3 N1 H5 107.724 H4 N1 H5 107.724
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability