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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	-454.366830
Energy at 298.15K	-454.370582
HF Energy	-453.740661
Nuclear repulsion energy	57.855389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3545	3545
2	A'	2663	2663
3	A'	1637	1637
4	A'	1050	1050
5	A'	880	880
6	A'	652	652
7	A"	3639	3639
8	A"	1134	1134
9	A"	432	432

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	1.451	0.824
H5	0.485	1.451	-0.824

	N1	S2	H3	H4	H5
N1		1.7188	2.3050	1.0106	1.0106
S2	1.7188		1.3411	2.2743	2.2743
H3	2.3050	1.3411		2.9827	2.9827
H4	1.0106	2.2743	2.9827		1.6477
H5	1.0106	2.2743	2.9827	1.6477

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(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	-454.366539
Energy at 298.15K	-454.370347
HF Energy	-453.740984
Nuclear repulsion energy	58.051784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3548	3548
2	A'	2595	2595
3	A'	1626	1626
4	A'	1024	1024
5	A'	883	883
6	A'	628	628
7	A"	3649	3649
8	A"	1116	1116
9	A"	525	525

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.978		S2	N1	H4	110.151
S2	N1	H5	110.151		H4	N1	H5	109.224

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(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)