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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2/CEP-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 MP2/CEP-31G
 hartrees
Energy at 0K-21.434304
Energy at 298.15K-21.438283
HF Energy-21.291194
Nuclear repulsion energy20.560411
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 MP2/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3458 3341 14.44      
2 A1 1412 1364 57.71      
3 A1 570 550 13.48      
4 E 3610 3489 42.62      
4 E 3610 3489 42.62      
5 E 1707 1649 48.32      
5 E 1707 1649 48.32      
6 E 849 820 70.74      
6 E 849 820 70.74      

Unscaled Zero Point Vibrational Energy (zpe) 8885.4 cm-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 8585.9 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 MP2/CEP-31G
ABC
5.90458 0.35795 0.35795

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.167
S2 0.000 0.000 0.793
H3 0.000 0.972 -1.508
H4 0.842 -0.486 -1.508
H5 -0.842 -0.486 -1.508

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.96041.03001.03001.0300
S21.96042.49852.49852.4985
H31.03002.49851.68311.6831
H41.03002.49851.68311.6831
H51.03002.49851.68311.6831

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.359 S2 N1 H4 109.359
S2 N1 H5 109.359 H3 N1 H4 109.583
H3 N1 H5 109.583 H4 N1 H5 109.583
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability