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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: MP3/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/TZVP
 hartrees
Energy at 0K-454.051672
Energy at 298.15K-454.055692
HF Energy-453.711528
Nuclear repulsion energy54.382338
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 MP3/TZVP
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 3531 3302 10.27      
2 A1 1419 1327 21.49      
3 A1 617 577 10.58      
4 E 3629 3394 62.01      
4 E 3629 3394 62.02      
5 E 1647 1540 30.63      
5 E 1647 1540 30.63      
6 E 860 804 34.75      
6 E 860 804 34.75      

Unscaled Zero Point Vibrational Energy (zpe) 8919.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 8341.3 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 MP3/TZVP
ABC
6.23462 0.39487 0.39487

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.101
S2 0.000 0.000 0.756
H3 0.000 0.946 -1.465
H4 0.819 -0.473 -1.465
H5 -0.819 -0.473 -1.465

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.85661.01331.01331.0133
S21.85662.41362.41362.4136
H31.01332.41361.63791.6379
H41.01332.41361.63791.6380
H51.01332.41361.63791.6380

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 111.050 S2 N1 H4 111.050
S2 N1 H5 111.050 H3 N1 H4 107.847
H3 N1 H5 107.847 H4 N1 H5 107.847
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability