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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-454.547401
Energy at 298.15K 
HF Energy-454.428809
Nuclear repulsion energy54.242259
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 B2PLYP=FULLultrafine/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 3460 3460 6.95      
2 A1 1372 1372 17.92      
3 A1 598 598 7.07      
4 E 3560 3560 68.41      
4 E 3560 3560 68.41      
5 E 1649 1649 34.68      
5 E 1649 1649 34.68      
6 E 843 843 35.48      
6 E 843 843 35.48      

Unscaled Zero Point Vibrational Energy (zpe) 8765.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8765.9 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 B2PLYP=FULLultrafine/TZVP
ABC
6.18219 0.39291 0.39291

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.104
S2 0.000 0.000 0.758
H3 0.000 0.950 -1.465
H4 0.822 -0.475 -1.465
H5 -0.822 -0.475 -1.465

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.86211.01581.01581.0158
S21.86212.41702.41702.4170
H31.01582.41701.64491.6449
H41.01582.41701.64491.6449
H51.01582.41701.64491.6449

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 110.783 S2 N1 H4 110.784
S2 N1 H5 110.784 H3 N1 H4 108.128
H3 N1 H5 108.128 H4 N1 H5 108.128
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability