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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCD/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 CCD/3-21G
 hartrees
Energy at 0K-451.614552
Energy at 298.15K-451.618561
HF Energy-451.435598
Nuclear repulsion energy52.596481
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 CCD/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 3392 3298 15.27      
2 A1 1404 1365 80.56      
3 A1 603 587 11.70      
4 E 3496 3399 47.30      
4 E 3496 3399 47.30      
5 E 1765 1716 43.57      
5 E 1765 1716 43.57      
6 E 854 831 51.45      
6 E 854 831 51.45      

Unscaled Zero Point Vibrational Energy (zpe) 8814.4 cm-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 8570.3 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 CCD/3-21G
ABC
5.93347 0.36551 0.36551

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.155
S2 0.000 0.000 0.785
H3 0.000 0.969 -1.491
H4 0.840 -0.485 -1.491
H5 -0.840 -0.485 -1.491

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.93981.02611.02611.0261
S21.93982.47402.47402.4740
H31.02612.47401.67901.6790
H41.02612.47401.67901.6790
H51.02612.47401.67901.6790

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 109.135 S2 N1 H4 109.135
S2 N1 H5 109.135 H3 N1 H4 109.806
H3 N1 H5 109.806 H4 N1 H5 109.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability