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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**
 hartrees
Energy at 0K-453.982462
Energy at 298.15K-453.986491
HF Energy-453.670695
Nuclear repulsion energy54.567060
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=FULL/6-31G**
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 3511 3281 11.76      
2 A1 1395 1304 30.07      
3 A1 623 583 8.02      
4 E 3642 3403 69.30      
4 E 3642 3403 69.30      
5 E 1702 1590 35.42      
5 E 1702 1590 35.42      
6 E 878 821 43.18      
6 E 878 821 43.18      

Unscaled Zero Point Vibrational Energy (zpe) 8986.6 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8397.1 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=FULL/6-31G**
ABC
6.18234 0.39904 0.39904

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.095
S2 0.000 0.000 0.752
H3 0.000 0.950 -1.456
H4 0.822 -0.475 -1.456
H5 -0.822 -0.475 -1.456

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.84641.01621.01621.0162
S21.84642.40372.40372.4037
H31.01622.40371.64491.6449
H41.01622.40371.64491.6449
H51.01622.40371.64491.6449

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.850 S2 N1 H4 110.850
S2 N1 H5 110.850 H3 N1 H4 108.058
H3 N1 H5 108.058 H4 N1 H5 108.058
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability