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All results from a given calculation for NH3S (sulfidoazane)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/3-21G
 hartrees
Energy at 0K-452.194526
Energy at 298.15K 
HF Energy-452.137902
Nuclear repulsion energy52.704978
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/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 3396 3396 15.81      
2 A1 1356 1356 79.83      
3 A1 593 593 8.61      
4 E 3505 3505 59.89      
4 E 3505 3505 59.89      
5 E 1748 1748 46.56      
5 E 1748 1748 46.56      
6 E 835 835 53.95      
6 E 835 835 53.95      

Unscaled Zero Point Vibrational Energy (zpe) 8760.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8760.7 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/3-21G
ABC
5.93455 0.36718 0.36718

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 -1.153
S2 0.000 0.000 0.783
H3 0.000 0.969 -1.485
H4 0.839 -0.485 -1.485
H5 -0.839 -0.485 -1.485

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.93611.02441.02441.0244
S21.93612.46612.46612.4661
H31.02442.46611.67881.6788
H41.02442.46611.67881.6789
H51.02442.46611.67881.6789

picture of sulfidoazane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 H3 108.884 S2 N1 H4 108.884
S2 N1 H5 108.884 H3 N1 H4 110.052
H3 N1 H5 110.052 H4 N1 H5 110.052
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability