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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	-452.487977
Energy at 298.15K	-452.491646
HF Energy	-452.487977
Nuclear repulsion energy	58.628735

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3590	3400	9.85
2	A'	2494	2362	83.54
3	A'	1672	1584	5.71
4	A'	1076	1019	19.34
5	A'	925	876	39.04
6	A'	343	325	407.94
7	A"	3719	3523	38.11
8	A"	1080	1023	18.28
9	A"	663	628	1.16

Atom	x (Å)	y (Å)	z (Å)
N1	0.053	1.059	0.000
S2	0.053	-0.604	0.000
H3	-1.272	-0.909	0.000
H4	0.024	1.577	0.868
H5	0.024	1.577	-0.868

	N1	S2	H3	H4	H5
N1		1.6631	2.3730	1.0114	1.0114
S2	1.6631		1.3596	2.3475	2.3475
H3	2.3730	1.3596		2.9351	2.9351
H4	1.0114	2.3475	2.9351		1.7368
H5	1.0114	2.3475	2.9351	1.7368

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: M06-2X/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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	N1	S2	H3	H4	H5
N1		1.6633	2.3728	1.0114	1.0114
S2	1.6633		1.3596	2.3478	2.3478
H3	2.3728	1.3596		2.9351	2.9351
H4	1.0114	2.3478	2.9351		1.7367
H5	1.0114	2.3478	2.9351	1.7367

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.993		S2	N1	H4	120.786
S2	N1	H5	120.786		H4	N1	H5	118.319

Number	Element	Mulliken
1	N	-0.803
2	S	0.076
3	H	0.081
4	H	0.323
5	H	0.323

	x	y	z	Total
	-0.981	1.594	0.000	1.872
CHELPG
AIM
ESP

	x	y	z
x	2.536	0.528	0.000
y	0.528	3.610	0.000
z	0.000	0.000	2.244

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)