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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: CCD/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-454.142108
Energy at 298.15K-454.146132
HF Energy-453.721868
Nuclear repulsion energy54.905862
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/Def2TZVPP
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 3500 8.21      
2 A1 1367 1367 39.74      
3 A1 633 633 6.39      
4 E 3605 3605 69.91      
4 E 3605 3605 69.91      
5 E 1687 1687 32.52      
5 E 1687 1687 32.52      
6 E 857 857 19.42      
6 E 857 857 19.42      

Unscaled Zero Point Vibrational Energy (zpe) 8898.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8898.9 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 CCD/Def2TZVPP
ABC
6.20245 0.40467 0.40467

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.088
S2 0.000 0.000 0.746
H3 0.000 0.948 -1.443
H4 0.821 -0.474 -1.443
H5 -0.821 -0.474 -1.443

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.83411.01241.01241.0124
S21.83412.38562.38562.3856
H31.01242.38561.64221.6422
H41.01242.38561.64221.6422
H51.01242.38561.64221.6422

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.527 S2 N1 H4 110.527
S2 N1 H5 110.527 H3 N1 H4 108.395
H3 N1 H5 108.395 H4 N1 H5 108.395
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability