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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	-454.439966
Energy at 298.15K	-454.443548
HF Energy	-454.439966
Nuclear repulsion energy	56.153778

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3624	3464	12.43
2	A'	2483	2373	83.04
3	A'	1658	1585	16.63
4	A'	988	944	7.36
5	A'	823	787	51.98
6	A'	387	370	245.30
7	A"	3778	3612	28.93
8	A"	1103	1054	7.51
9	A"	511	488	71.52

Atom	x (Å)	y (Å)	z (Å)
N1	0.027	1.138	0.000
S2	0.027	-0.640	0.000
H3	-1.340	-0.829	0.000
H4	0.359	1.552	0.856
H5	0.359	1.552	-0.856

	N1	S2	H3	H4	H5
N1		1.7777	2.3955	1.0076	1.0076
S2	1.7777		1.3803	2.3766	2.3766
H3	2.3955	1.3803		3.0483	3.0483
H4	1.0076	2.3766	3.0483		1.7126
H5	1.0076	2.3766	3.0483	1.7126

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/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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atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.883		S2	N1	H4	114.270
S2	N1	H5	114.270		H4	N1	H5	116.390

Number	Element	Mulliken
1	N	-0.919
2	S	0.149
3	H	0.078
4	H	0.346
5	H	0.346

	x	y	z	Total
	0.221	1.062	0.000	1.084
CHELPG
AIM
ESP

	x	y	z
x	2.900	0.615	0.000
y	0.615	4.093	0.000
z	0.000	0.000	2.291

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-31G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)