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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	-454.770033
Energy at 298.15K	-454.773793
HF Energy	-454.770033
Nuclear repulsion energy	57.294953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3516	3399	4.38
2	A'	2621	2534	23.03
3	A'	1642	1587	14.82
4	A'	1032	998	10.52
5	A'	882	853	55.72
6	A'	618	598	72.90
7	A"	3607	3488	15.86
8	A"	1140	1102	5.10
9	A"	466	450	66.94

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.118	0.000
S2	0.015	-0.622	0.000
H3	-1.326	-0.797	0.000
H4	0.489	1.462	0.826
H5	0.489	1.462	-0.826

	N1	S2	H3	H4	H5
N1		1.7395	2.3379	1.0126	1.0126
S2	1.7395		1.3528	2.2909	2.2909
H3	2.3379	1.3528		3.0133	3.0133
H4	1.0126	2.2909	3.0133		1.6524
H5	1.0126	2.2909	3.0133	1.6524

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-311G**

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-454.769135
Energy at 298.15K	-454.772938
HF Energy	-454.769135
Nuclear repulsion energy	57.625458

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3520	3403	2.00
2	A'	2517	2434	73.25
3	A'	1624	1570	8.81
4	A'	1013	980	41.53
5	A'	863	834	26.33
6	A'	590	570	153.41
7	A"	3622	3501	16.73
8	A"	1122	1085	6.67
9	A"	560	541	4.32

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.103	0.000
S2	0.082	-0.613	0.000
H3	-1.246	-0.928	0.000
H4	-0.324	1.506	0.834
H5	-0.324	1.506	-0.834

	N1	S2	H3	H4	H5
N1		1.7155	2.4270	1.0116	1.0116
S2	1.7155		1.3655	2.3129	2.3129
H3	2.4270	1.3655		2.7338	2.7338
H4	1.0116	2.3129	2.7338		1.6683
H5	1.0116	2.3129	2.7338	1.6683

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.447		S2	N1	H4	109.869
S2	N1	H5	109.869		H4	N1	H5	109.356

Number	Element	Mulliken
1	N	-0.605
2	S	0.044
3	H	0.077
4	H	0.242
5	H	0.242

	x	y	z	Total
	0.553	0.924	0.000	1.076
CHELPG
AIM
ESP

	x	y	z
x	3.416	0.462	0.000
y	0.462	4.458	0.000
z	0.000	0.000	2.691

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)