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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	-21.422275
Energy at 298.15K	-21.425912
HF Energy	-21.270558
Nuclear repulsion energy	20.530939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3556	3436	4.48
2	A'	2510	2426	67.54
3	A'	1663	1607	17.89
4	A'	966	934	14.23
5	A'	825	797	93.46
6	A'	517	499	148.04
7	A"	3705	3580	9.68
8	A"	1098	1061	5.39
9	A"	449	434	96.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.023	1.169	0.000
S2	0.023	-0.657	0.000
H3	-1.354	-0.804	0.000
H4	0.418	1.565	0.859
H5	0.418	1.565	-0.859

	N1	S2	H3	H4	H5
N1		1.8263	2.4064	1.0247	1.0247
S2	1.8263		1.3848	2.4143	2.4143
H3	2.4064	1.3848		3.0804	3.0804
H4	1.0247	2.4143	3.0804		1.7178
H5	1.0247	2.4143	3.0804	1.7178

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP2/CEP-31G

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'	3555	3435	4.45
2	A'	2510	2426	67.44
3	A'	1663	1607	17.94
4	A'	966	934	14.40
5	A'	826	798	93.81
6	A'	519	501	146.55
7	A"	3704	3579	9.58
8	A"	1099	1062	5.35
9	A"	449	434	96.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.022	1.169	0.000
S2	0.022	-0.657	0.000
H3	-1.354	-0.804	0.000
H4	0.419	1.564	0.859
H5	0.419	1.564	-0.859

	N1	S2	H3	H4	H5
N1		1.8263	2.4064	1.0248	1.0248
S2	1.8263		1.3848	2.4141	2.4141
H3	2.4064	1.3848		3.0807	3.0807
H4	1.0248	2.4141	3.0807		1.7174
H5	1.0248	2.4141	3.0807	1.7174

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.105		S2	N1	H4	112.687
S2	N1	H5	112.687		H4	N1	H5	113.899

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.104		S2	N1	H4	112.669
S2	N1	H5	112.669		H4	N1	H5	113.844

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP2/CEP-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)