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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	-452.293047
Energy at 298.15K	-452.296657
HF Energy	-452.293047
Nuclear repulsion energy	58.190080

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3276	2.18
2	A'	2347	2238	173.79
3	A'	1619	1544	1.32
4	A'	1025	977	29.43
5	A'	882	841	30.21
6	A'	302	288	363.64
7	A"	3557	3391	18.76
8	A"	1048	999	17.99
9	A"	692	660	0.00

Atom	x (Å)	y (Å)	z (Å)
N1	0.058	1.066	0.000
S2	0.058	-0.605	0.000
H3	-1.286	-0.957	0.000
H4	-0.024	1.586	0.874
H5	-0.024	1.586	-0.874

	N1	S2	H3	H4	H5
N1		1.6707	2.4285	1.0203	1.0203
S2	1.6707		1.3891	2.3600	2.3600
H3	2.4285	1.3891		2.9705	2.9705
H4	1.0203	2.3600	2.9705		1.7483
H5	1.0203	2.3600	2.9705	1.7483

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBE/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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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3435	3276	2.19
2	A'	2348	2239	173.67
3	A'	1619	1544	1.32
4	A'	1025	977	29.35
5	A'	881	841	30.27
6	A'	301	287	363.68
7	A"	3557	3392	18.76
8	A"	1048	999	18.02
9	A"	692	660	0.00

	N1	S2	H3	H4	H5
N1		1.6708	2.4285	1.0203	1.0203
S2	1.6708		1.3891	2.3602	2.3602
H3	2.4285	1.3891		2.9709	2.9709
H4	1.0203	2.3602	2.9709		1.7482
H5	1.0203	2.3602	2.9709	1.7482

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	104.687		S2	N1	H4	120.637
S2	N1	H5	120.637		H4	N1	H5	117.896

Number	Element	Mulliken
1	N	-0.743
2	S	0.045
3	H	0.071
4	H	0.313
5	H	0.313

	x	y	z	Total
	-1.116	1.798	0.000	2.117
CHELPG
AIM
ESP

	x	y	z
x	2.684	0.610	0.000
y	0.610	3.913	0.000
z	0.000	0.000	2.256

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBE/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)