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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CISD/3-21G

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/3-21G
 hartrees
Energy at 0K-451.605643
Energy at 298.15K-451.609651
HF Energy-451.435798
Nuclear repulsion energy52.624685
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/3-21G
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 3427 3226 16.53      
2 A1 1408 1326 90.07      
3 A1 601 566 12.63      
4 E 3528 3321 53.09      
4 E 3528 3321 53.09      
5 E 1776 1671 45.47      
5 E 1776 1671 45.47      
6 E 855 805 52.34      
6 E 855 805 52.34      

Unscaled Zero Point Vibrational Energy (zpe) 8877.0 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 8355.9 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 CISD/3-21G
ABC
5.95523 0.36551 0.36551

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.156
S2 0.000 0.000 0.785
H3 0.000 0.968 -1.489
H4 0.838 -0.484 -1.489
H5 -0.838 -0.484 -1.489

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.94051.02351.02351.0235
S21.94052.47152.47152.4715
H31.02352.47151.67591.6759
H41.02352.47151.67591.6759
H51.02352.47151.67591.6759

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.028 S2 N1 H4 109.028
S2 N1 H5 109.028 H3 N1 H4 109.910
H3 N1 H5 109.910 H4 N1 H5 109.910
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability