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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	-452.423790
Energy at 298.15K	-452.427447
HF Energy	-452.423790
Nuclear repulsion energy	55.830287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3465	3308	7.11
2	A'	2459	2347	56.76
3	A'	1680	1604	15.42
4	A'	989	944	12.80
5	A'	870	831	57.23
6	A'	478	456	86.20
7	A"	3598	3435	10.49
8	A"	1141	1089	0.93
9	A"	473	451	95.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.018	1.155	0.000
S2	0.018	-0.642	0.000
H3	-1.343	-0.823	0.000
H4	0.467	1.503	0.846
H5	0.467	1.503	-0.846

	N1	S2	H3	H4	H5
N1		1.7967	2.4004	1.0196	1.0196
S2	1.7967		1.3724	2.3495	2.3495
H3	2.4004	1.3724		3.0663	3.0663
H4	1.0196	2.3495	3.0663		1.6927
H5	1.0196	2.3495	3.0663	1.6927

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/3-21G

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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	N1	S2	H3	H4	H5
N1		1.7968	2.4004	1.0196	1.0196
S2	1.7968		1.3724	2.3496	2.3496
H3	2.4004	1.3724		3.0664	3.0664
H4	1.0196	2.3496	3.0664		1.6927
H5	1.0196	2.3496	3.0664	1.6927

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.576		S2	N1	H4	109.985
S2	N1	H5	109.985		H4	N1	H5	112.211

Number	Element	Mulliken
1	N	-0.813
2	S	0.074
3	H	0.097
4	H	0.321
5	H	0.321

	x	y	z	Total
	0.544	0.998	0.000	1.136
CHELPG
AIM
ESP

	x	y	z
x	2.833	0.724	0.000
y	0.724	3.966	0.000
z	0.000	0.000	1.945

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)