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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	-454.532863
Energy at 298.15K	-454.536677
HF Energy	-454.532863
Nuclear repulsion energy	57.814935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3424	4.30
2	A'	2619	2510	31.55
3	A'	1707	1637	20.13
4	A'	1057	1014	10.95
5	A'	905	868	56.95
6	A'	648	621	102.31
7	A"	3668	3516	15.79
8	A"	1177	1128	7.73
9	A"	502	481	73.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.102	0.000
S2	0.016	-0.615	0.000
H3	-1.325	-0.794	0.000
H4	0.475	1.458	0.826
H5	0.475	1.458	-0.826

	N1	S2	H3	H4	H5
N1		1.7169	2.3226	1.0096	1.0096
S2	1.7169		1.3535	2.2782	2.2782
H3	2.3226	1.3535		2.9994	2.9994
H4	1.0096	2.2782	2.9994		1.6515
H5	1.0096	2.2782	2.9994	1.6515

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.605		S2	N1	H4	110.663
S2	N1	H5	110.663		H4	N1	H5	109.745

Number	Element	Mulliken
1	N	-0.879
2	S	-0.027
3	H	0.167
4	H	0.369
5	H	0.369

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-311G*

States and conformations

Conformer 1 (CS trans)

All results from a given calculation for NH₂SH (Thiohydroxylamine)