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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-453.998117
Energy at 298.15K-454.002163
HF Energy-453.700992
Nuclear repulsion energy54.536421
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/6-311G*
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 3568 3301 14.35      
2 A1 1489 1378 28.88      
3 A1 605 560 13.63      
4 E 3661 3388 64.16      
4 E 3661 3388 64.16      
5 E 1750 1619 39.11      
5 E 1750 1619 39.11      
6 E 921 852 58.50      
6 E 921 852 58.50      

Unscaled Zero Point Vibrational Energy (zpe) 9162.8 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 8478.4 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 CISD/6-311G*
ABC
6.24349 0.39736 0.39736

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.098
S2 0.000 0.000 0.754
H3 0.000 0.945 -1.458
H4 0.818 -0.472 -1.458
H5 -0.818 -0.472 -1.458

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85131.01121.01121.0112
S21.85132.40472.40472.4047
H31.01122.40471.63681.6368
H41.01122.40471.63681.6368
H51.01122.40471.63681.6368

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.854 S2 N1 H4 110.854
S2 N1 H5 110.854 H3 N1 H4 108.054
H3 N1 H5 108.054 H4 N1 H5 108.054
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability