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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-453.998142
Energy at 298.15K-454.002197
HF Energy-453.700663
Nuclear repulsion energy54.639886
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 MP2/6-311G*
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 3500 3326 16.32      
2 A1 1467 1394 21.34      
3 A1 622 591 7.73      
4 E 3607 3428 73.81      
4 E 3607 3428 73.81      
5 E 1718 1632 40.02      
5 E 1718 1632 40.02      
6 E 922 876 61.27      
6 E 922 876 61.27      

Unscaled Zero Point Vibrational Energy (zpe) 9041.0 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8591.7 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 MP2/6-311G*
ABC
6.19526 0.40027 0.40027

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.092
S2 0.000 0.000 0.751
H3 0.000 0.949 -1.455
H4 0.822 -0.474 -1.455
H5 -0.822 -0.474 -1.455

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84311.01581.01581.0158
S21.84312.40152.40152.4015
H31.01582.40151.64311.6431
H41.01582.40151.64311.6431
H51.01582.40151.64311.6431

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.941 S2 N1 H4 110.941
S2 N1 H5 110.941 H3 N1 H4 107.962
H3 N1 H5 107.962 H4 N1 H5 107.962
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability