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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3/cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-454.146714
Energy at 298.15K-454.150746
HF Energy-453.726541
Nuclear repulsion energy54.894101
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-pVTZ
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 3524 3329 10.30      
2 A1 1360 1285 40.75      
3 A1 641 605 5.37      
4 E 3626 3426 74.70      
4 E 3626 3426 74.70      
5 E 1686 1593 33.61      
5 E 1686 1593 33.61      
6 E 858 810 19.03      
6 E 858 810 19.03      

Unscaled Zero Point Vibrational Energy (zpe) 8932.5 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 8438.6 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-pVTZ
ABC
6.20447 0.40424 0.40424

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.089
S2 0.000 0.000 0.747
H3 0.000 0.948 -1.441
H4 0.821 -0.474 -1.441
H5 -0.821 -0.474 -1.441

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83581.01121.01121.0112
S21.83582.38432.38432.3843
H31.01122.38431.64191.6419
H41.01122.38431.64191.6419
H51.01122.38431.64191.6419

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.367 S2 N1 H4 110.367
S2 N1 H5 110.367 H3 N1 H4 108.561
H3 N1 H5 108.561 H4 N1 H5 108.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability