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All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K-0.005698
HF Energy-0.005698
Nuclear repulsion energy31.512306
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 PM3
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3538 3446 12.10      
2 A' 1631 1588 41.10      
3 A' 1611 1569 33.37      
4 A' 1069 1041 45.41      
5 A' 983 957 3.11      
6 A' 904 881 17.04      
7 A" 3414 3325 1.66      
8 A" 1016 989 9.69      
9 A" 268 261 91.57      

Unscaled Zero Point Vibrational Energy (zpe) 7216.1 cm-1
Scaled (by 0.974) Zero Point Vibrational Energy (zpe) 7028.5 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 PM3
ABC
5.10410 0.45294 0.44559

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.015 1.134 0.000
S2 0.015 -0.629 0.000
H3 -1.292 -0.835 0.000
H4 0.469 1.481 0.817
H5 0.469 1.481 -0.817

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.76312.36390.99690.9969
S21.76311.32372.30812.3081
H32.36391.32373.02283.0228
H40.99692.30813.02281.6333
H50.99692.30813.02281.6333

picture of Thiohydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S2 H3 98.970 S2 N1 H4 110.401
S2 N1 H5 110.401 H4 N1 H5 110.013
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability