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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-454.592643
Energy at 298.15K	-454.596243
HF Energy	-454.592643
Nuclear repulsion energy	56.329899

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3635	17.00
2	A'	2500	2500	79.20
3	A'	1655	1655	15.20
4	A'	973	973	10.36
5	A'	828	828	41.79
6	A'	414	414	301.03
7	A"	3788	3788	37.51
8	A"	1089	1089	8.87
9	A"	504	504	61.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.030	1.131	0.000
S2	0.030	-0.638	0.000
H3	-1.333	-0.827	0.000
H4	0.327	1.563	0.860
H5	0.327	1.563	-0.860

	N1	S2	H3	H4	H5
N1		1.7692	2.3852	1.0071	1.0071
S2	1.7692		1.3759	2.3817	2.3817
H3	2.3852	1.3759		3.0339	3.0339
H4	1.0071	2.3817	3.0339		1.7198
H5	1.0071	2.3817	3.0339	1.7198

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: M06-2X/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'	3637	3637	17.03
2	A'	2500	2500	79.50
3	A'	1655	1655	15.11
4	A'	973	973	10.26
5	A'	828	828	41.64
6	A'	414	414	303.01
7	A"	3790	3790	37.57
8	A"	1088	1088	8.97
9	A"	504	504	60.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.030	1.130	0.000
S2	0.030	-0.638	0.000
H3	-1.333	-0.827	0.000
H4	0.325	1.563	0.860
H5	0.325	1.563	-0.860

	N1	S2	H3	H4	H5
N1		1.7687	2.3848	1.0070	1.0070
S2	1.7687		1.3758	2.3820	2.3820
H3	2.3848	1.3758		3.0334	3.0334
H4	1.0070	2.3820	3.0334		1.7195
H5	1.0070	2.3820	3.0334	1.7195

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.865		S2	N1	H4	115.392
S2	N1	H5	115.392		H4	N1	H5	117.260

Number	Element	Mulliken
1	N	-0.933
2	S	0.180
3	H	0.065
4	H	0.344
5	H	0.344

	x	y	z	Total
	0.103	1.055	0.000	1.060
CHELPG
AIM
ESP

	x	y	z
x	2.925	0.625	0.000
y	0.625	4.038	0.000
z	0.000	0.000	2.321

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: M06-2X/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)