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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	-452.318405
Energy at 298.15K
HF Energy	-452.238546
Nuclear repulsion energy	58.452916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	4.30
2	A'	2531	2531	129.52
3	A'	1697	1697	1.83
4	A'	1074	1074	31.26
5	A'	891	891	30.50
6	A'	287	287	386.53
7	A"	3676	3676	24.82
8	A"	1096	1096	14.51
9	A"	688	688	0.03

Atom	x (Å)	y (Å)	z (Å)
N1	0.059	1.066	0.000
S2	0.059	-0.605	0.000
H3	-1.262	-0.935	0.000
H4	-0.051	1.575	0.865
H5	-0.051	1.575	-0.865

	N1	S2	H3	H4	H5
N1		1.6707	2.3975	1.0099	1.0099
S2	1.6707		1.3620	2.3482	2.3482
H3	2.3975	1.3620		2.9183	2.9183
H4	1.0099	2.3482	2.9183		1.7298
H5	1.0099	2.3482	2.9183	1.7298

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/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		1.6707	2.3979	1.0098	1.0098
S2	1.6707		1.3621	2.3481	2.3481
H3	2.3979	1.3621		2.9186	2.9186
H4	1.0098	2.3481	2.9186		1.7296
H5	1.0098	2.3481	2.9186	1.7296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.008		S2	N1	H4	120.308
S2	N1	H5	120.308		H4	N1	H5	117.839

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.034		S2	N1	H4	120.310
S2	N1	H5	120.310		H4	N1	H5	117.828

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)