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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	-452.487327
Energy at 298.15K	-452.490971
HF Energy	-452.487327
Nuclear repulsion energy	58.582009

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3406	5.81
2	A'	2489	2388	135.67
3	A'	1665	1598	3.64
4	A'	1065	1021	22.98
5	A'	902	865	37.43
6	A'	318	305	393.62
7	A"	3678	3528	29.47
8	A"	1075	1031	19.07
9	A"	688	660	0.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.054	1.060	0.000
S2	0.054	-0.603	0.000
H3	-1.276	-0.928	0.000
H4	0.015	1.577	0.868
H5	0.015	1.577	-0.868

	N1	S2	H3	H4	H5
N1		1.6630	2.3916	1.0109	1.0109
S2	1.6630		1.3691	2.3464	2.3464
H3	2.3916	1.3691		2.9478	2.9478
H4	1.0109	2.3464	2.9478		1.7361
H5	1.0109	2.3464	2.9478	1.7361

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3PW91/3-21G*

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'	3551	3407	5.81
2	A'	2489	2388	135.63
3	A'	1666	1598	3.64
4	A'	1065	1021	22.94
5	A'	902	865	37.48
6	A'	319	306	393.53
7	A"	3678	3529	29.41
8	A"	1074	1031	19.10
9	A"	688	660	0.65

	N1	S2	H3	H4	H5
N1		1.6630	2.3915	1.0108	1.0108
S2	1.6630		1.3691	2.3465	2.3465
H3	2.3915	1.3691		2.9481	2.9481
H4	1.0108	2.3465	2.9481		1.7357
H5	1.0108	2.3465	2.9481	1.7357

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.719		S2	N1	H4	120.729
S2	N1	H5	120.729		H4	N1	H5	118.341

Number	Element	Mulliken
1	N	-0.794
2	S	0.061
3	H	0.079
4	H	0.327
5	H	0.327

	x	y	z	Total
	-1.003	1.726	0.000	1.996
CHELPG
AIM
ESP

	x	y	z
x	2.619	0.572	0.000
y	0.572	3.688	0.000
z	0.000	0.000	2.213

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3PW91/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)