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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	-21.788153
Energy at 298.15K	-21.791742
HF Energy	-21.788153
Nuclear repulsion energy	20.844568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3582	3582	2.27
2	A'	2492	2492	62.78
3	A'	1648	1648	12.40
4	A'	977	977	5.80
5	A'	816	816	36.45
6	A'	414	414	283.84
7	A"	3741	3741	13.99
8	A"	1089	1089	11.36
9	A"	476	476	60.40

Atom	x (Å)	y (Å)	z (Å)
N1	0.029	1.139	0.000
S2	0.029	-0.642	0.000
H3	-1.350	-0.827	0.000
H4	0.338	1.568	0.860
H5	0.338	1.568	-0.860

	N1	S2	H3	H4	H5
N1		1.7812	2.4016	1.0099	1.0099
S2	1.7812		1.3918	2.3919	2.3919
H3	2.4016	1.3918		3.0541	3.0541
H4	1.0099	2.3919	3.0541		1.7205
H5	1.0099	2.3919	3.0541	1.7205

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/CEP-121G

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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3583	3583	2.29
2	A'	2492	2492	62.85
3	A'	1647	1647	12.28
4	A'	976	976	5.77
5	A'	815	815	36.14
6	A'	410	410	285.53
7	A"	3742	3742	14.17
8	A"	1089	1089	11.40
9	A"	476	476	60.08

	N1	S2	H3	H4	H5
N1		1.7813	2.4012	1.0098	1.0098
S2	1.7813		1.3917	2.3921	2.3921
H3	2.4012	1.3917		3.0531	3.0531
H4	1.0098	2.3921	3.0531		1.7214
H5	1.0098	2.3921	3.0531	1.7214

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.625		S2	N1	H4	115.145
S2	N1	H5	115.145		H4	N1	H5	116.832

Number	Element	Mulliken
1	N	-0.872
2	S	0.149
3	H	0.072
4	H	0.326
5	H	0.326

	x	y	z	Total
	0.092	0.987	0.000	0.991
CHELPG
AIM
ESP

	x	y	z
x	3.276	0.526	0.000
y	0.526	4.432	0.000
z	0.000	0.000	2.680

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/CEP-121G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)