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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS trans	¹A^'
1	2	no	CS cis	¹A^'

	hartrees
Energy at 0K	-451.599064
Energy at 298.15K	-451.602723
HF Energy	-451.406514
Nuclear repulsion energy	54.757777

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3353	3252
2	A'	2387	2315
3	A'	1694	1643
4	A'	993	963
5	A'	910	882
6	A'	544	528
7	A"	3470	3365
8	A"	1144	1109
9	A"	406	394

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.191	0.000
S2	0.014	-0.657	0.000
H3	-1.354	-0.816	0.000
H4	0.520	1.497	0.841
H5	0.520	1.497	-0.841

	N1	S2	H3	H4	H5
N1		1.8482	2.4287	1.0281	1.0281
S2	1.8482		1.3772	2.3670	2.3670
H3	2.4287	1.3772		3.0932	3.0932
H4	1.0281	2.3670	3.0932		1.6819
H5	1.0281	2.3670	3.0932	1.6819

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-451.595841
Energy at 298.15K	-451.599550
HF Energy	-451.404670
Nuclear repulsion energy	55.379159

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3404	3302
2	A'	2202	2136
3	A'	1683	1632
4	A'	965	936
5	A'	864	837
6	A'	501	486
7	A"	3535	3428
8	A"	1125	1091
9	A"	529	513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.612		S2	N1	H4	107.297
S2	N1	H5	107.297		H4	N1	H5	109.760

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)