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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	-452.555988
Energy at 298.15K	-452.559658
HF Energy	-452.555988
Nuclear repulsion energy	58.780457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3410	6.45
2	A'	2510	2397	120.02
3	A'	1675	1599	4.28
4	A'	1065	1017	21.09
5	A'	915	874	39.64
6	A'	334	319	394.65
7	A"	3699	3532	30.64
8	A"	1079	1030	19.14
9	A"	697	666	0.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.053	1.056	0.000
S2	0.053	-0.601	0.000
H3	-1.272	-0.917	0.000
H4	0.022	1.572	0.865
H5	0.022	1.572	-0.865

	N1	S2	H3	H4	H5
N1		1.6575	2.3773	1.0081	1.0081
S2	1.6575		1.3627	2.3399	2.3399
H3	2.3773	1.3627		2.9364	2.9364
H4	1.0081	2.3399	2.9364		1.7306
H5	1.0081	2.3399	2.9364	1.7306

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/3-21G*

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'	3571	3410	6.49
2	A'	2510	2397	119.85
3	A'	1675	1599	4.30
4	A'	1065	1017	20.97
5	A'	915	873	39.72
6	A'	334	319	394.61
7	A"	3699	3532	30.69
8	A"	1079	1030	19.16
9	A"	697	666	0.87

	N1	S2	H3	H4	H5
N1		1.6576	2.3771	1.0081	1.0081
S2	1.6576		1.3626	2.3399	2.3399
H3	2.3771	1.3626		2.9368	2.9368
H4	1.0081	2.3399	2.9368		1.7308
H5	1.0081	2.3399	2.9368	1.7308

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.408		S2	N1	H4	120.806
S2	N1	H5	120.806		H4	N1	H5	118.261

Number	Element	Mulliken
1	N	-0.795
2	S	0.066
3	H	0.078
4	H	0.326
5	H	0.326

	x	y	z	Total
	-0.965	1.693	0.000	1.949
CHELPG
AIM
ESP

	x	y	z
x	2.584	0.554	0.000
y	0.554	3.635	0.000
z	0.000	0.000	2.213

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)