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All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PM6

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
Energy calculated at PM6
 hartrees
Energy at 0K 
Energy at 298.15K0.018105
HF Energy0.018105
Nuclear repulsion energy31.722836
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 PM6
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' 2812 2988 92.87      
2 A' 2680 2847 68.99      
3 A' 1557 1655 10.29      
4 A' 1001 1064 69.40      
5 A' 840 892 11.55      
6 A' 735 781 95.03      
7 A" 2788 2962 109.26      
8 A" 1090 1158 0.41      
9 A" 265 281 63.10      

Unscaled Zero Point Vibrational Energy (zpe) 6884.4 cm-1
Scaled (by 1.0624) Zero Point Vibrational Energy (zpe) 7313.9 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 PM6
ABC
4.90780 0.45389 0.44565

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM6

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.015 1.129 0.000
S2 0.015 -0.629 0.000
H3 -1.324 -0.816 0.000
H4 0.484 1.490 0.826
H5 0.484 1.490 -0.826

Atom - Atom Distances (Å)
  N1 S2 H3 H4 H5
N11.75882.36141.01541.0154
S21.75881.35202.32232.3223
H32.36141.35203.04373.0437
H41.01542.32233.04371.6513
H51.01542.32233.04371.6513

picture of Thiohydroxylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 S2 H3 97.915 S2 N1 H4 110.807
S2 N1 H5 110.807 H4 N1 H5 108.814
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability