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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	-454.366546
Energy at 298.15K	-454.370298
HF Energy	-453.740677
Nuclear repulsion energy	57.864785

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3547	3547
2	A'	2665	2665
3	A'	1639	1639
4	A'	1050	1050
5	A'	881	881
6	A'	653	653
7	A"	3640	3640
8	A"	1136	1136
9	A"	431	431

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.103	0.000
S2	0.015	-0.615	0.000
H3	-1.316	-0.778	0.000
H4	0.485	1.452	0.824
H5	0.485	1.452	-0.824

	N1	S2	H3	H4	H5
N1		1.7184	2.3047	1.0104	1.0104
S2	1.7184		1.3410	2.2741	2.2741
H3	2.3047	1.3410		2.9825	2.9825
H4	1.0104	2.2741	2.9825		1.6475
H5	1.0104	2.2741	2.9825	1.6475

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

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	-454.366257
Energy at 298.15K	-454.370066
HF Energy	-453.741000
Nuclear repulsion energy	58.063548

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3549	3549
2	A'	2596	2596
3	A'	1626	1626
4	A'	1025	1025
5	A'	884	884
6	A'	628	628
7	A"	3651	3651
8	A"	1117	1117
9	A"	525	525

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.984		S2	N1	H4	110.173
S2	N1	H5	110.173		H4	N1	H5	109.226

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)