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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	-454.625531
Energy at 298.15K	-454.629120
HF Energy	-454.625531
Nuclear repulsion energy	56.306304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3655	3655	12.98
2	A'	2521	2521	86.48
3	A'	1664	1664	16.12
4	A'	1005	1005	7.39
5	A'	819	819	47.07
6	A'	382	382	290.67
7	A"	3809	3809	31.21
8	A"	1102	1102	8.85
9	A"	525	525	65.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.029	1.132	0.000
S2	0.029	-0.638	0.000
H3	-1.334	-0.834	0.000
H4	0.333	1.560	0.859
H5	0.333	1.560	-0.859

	N1	S2	H3	H4	H5
N1		1.7707	2.3920	1.0062	1.0062
S2	1.7707		1.3765	2.3796	2.3796
H3	2.3920	1.3765		3.0403	3.0403
H4	1.0062	2.3796	3.0403		1.7173
H5	1.0062	2.3796	3.0403	1.7173

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-31G

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'	3656	3656	13.04
2	A'	2521	2521	86.78
3	A'	1663	1663	16.02
4	A'	1005	1005	7.32
5	A'	819	819	46.60
6	A'	378	378	293.14
7	A"	3810	3810	31.43
8	A"	1101	1101	8.95
9	A"	525	525	65.25

	N1	S2	H3	H4	H5
N1		1.7705	2.3918	1.0061	1.0061
S2	1.7705		1.3765	2.3798	2.3798
H3	2.3918	1.3765		3.0396	3.0396
H4	1.0061	2.3798	3.0396		1.7177
H5	1.0061	2.3798	3.0396	1.7177

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	98.155		S2	N1	H4	115.157
S2	N1	H5	115.157		H4	N1	H5	117.161

Number	Element	Mulliken
1	N	-0.919
2	S	0.162
3	H	0.070
4	H	0.344
5	H	0.344

	x	y	z	Total
	0.112	1.084	0.000	1.090
CHELPG
AIM
ESP

	x	y	z
x	2.874	0.612	0.000
y	0.612	4.025	0.000
z	0.000	0.000	2.264

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)