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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	-452.556678
Energy at 298.15K	-452.560287
HF Energy	-452.556678
Nuclear repulsion energy	58.376124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3517	3384	3.03
2	A'	2461	2368	143.61
3	A'	1665	1602	1.68
4	A'	1058	1018	26.92
5	A'	880	847	33.93
6	A'	296	285	377.25
7	A"	3641	3503	21.95
8	A"	1071	1030	16.63
9	A"	682	657	0.09

Atom	x (Å)	y (Å)	z (Å)
N1	0.056	1.065	0.000
S2	0.056	-0.605	0.000
H3	-1.275	-0.936	0.000
H4	-0.012	1.581	0.868
H5	-0.012	1.581	-0.868

	N1	S2	H3	H4	H5
N1		1.6704	2.4031	1.0120	1.0120
S2	1.6704		1.3715	2.3535	2.3535
H3	2.4031	1.3715		2.9465	2.9465
H4	1.0120	2.3535	2.9465		1.7355
H5	1.0120	2.3535	2.9465	1.7355

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/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'	3518	3384	3.02
2	A'	2462	2369	143.39
3	A'	1665	1602	1.66
4	A'	1058	1018	26.96
5	A'	880	846	33.84
6	A'	295	284	377.39
7	A"	3642	3503	21.97
8	A"	1071	1030	16.57
9	A"	682	656	0.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.057	1.065	0.000
S2	0.057	-0.605	0.000
H3	-1.275	-0.935	0.000
H4	-0.013	1.581	0.868
H5	-0.013	1.581	-0.868

	N1	S2	H3	H4	H5
N1		1.6707	2.4027	1.0120	1.0120
S2	1.6707		1.3714	2.3535	2.3535
H3	2.4027	1.3714		2.9454	2.9454
H4	1.0120	2.3535	2.9454		1.7357
H5	1.0120	2.3535	2.9454	1.7357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.935		S2	N1	H4	120.669
S2	N1	H5	120.669		H4	N1	H5	118.065

Number	Element	Mulliken
1	N	-0.754
2	S	0.071
3	H	0.066
4	H	0.309
5	H	0.309

	x	y	z	Total
	-1.076	1.665	0.000	1.982
CHELPG
AIM
ESP

	x	y	z
x	2.609	0.560	0.000
y	0.560	3.738	0.000
z	0.000	0.000	2.225

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)