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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	-454.048217
Energy at 298.15K	-454.052028
HF Energy	-453.710859
Nuclear repulsion energy	57.387649

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3534	3402
2	A'	2557	2462
3	A'	1720	1656
4	A'	1051	1012
5	A'	934	900
6	A'	669	644
7	A"	3629	3494
8	A"	1184	1140
9	A"	475	457

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.114	0.000
S2	0.015	-0.621	0.000
H3	-1.329	-0.783	0.000
H4	0.489	1.460	0.825
H5	0.489	1.460	-0.825

	N1	S2	H3	H4	H5
N1		1.7354	2.3256	1.0125	1.0125
S2	1.7354		1.3541	2.2883	2.2883
H3	2.3256	1.3541		3.0033	3.0033
H4	1.0125	2.2883	3.0033		1.6504
H5	1.0125	2.2883	3.0033	1.6504

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/6-311G*

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	-454.046863
Energy at 298.15K	-454.050716
HF Energy	-453.710183
Nuclear repulsion energy	57.683267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3540	3408
2	A'	2452	2361
3	A'	1704	1641
4	A'	1040	1001
5	A'	892	859
6	A'	650	626
7	A"	3644	3508
8	A"	1169	1126
9	A"	565	544

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.883		S2	N1	H4	109.953
S2	N1	H5	109.953		H4	N1	H5	109.172

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)