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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	-454.560852
Energy at 298.15K	-454.564617
HF Energy	-454.560852
Nuclear repulsion energy	58.164389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3564	7.74
2	A'	2667	2667	9.49
3	A'	1626	1626	13.90
4	A'	1051	1051	6.99
5	A'	879	879	27.26
6	A'	633	633	106.77
7	A"	3657	3657	31.73
8	A"	1126	1126	1.43
9	A"	461	461	43.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.093	0.000
S2	0.016	-0.611	0.000
H3	-1.317	-0.789	0.000
H4	0.472	1.454	0.826
H5	0.472	1.454	-0.826

	N1	S2	H3	H4	H5
N1		1.7035	2.3068	1.0098	1.0098
S2	1.7035		1.3456	2.2694	2.2694
H3	2.3068	1.3456		2.9854	2.9854
H4	1.0098	2.2694	2.9854		1.6520
H5	1.0098	2.2694	2.9854	1.6520

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

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	-454.560668
Energy at 298.15K	-454.564472
HF Energy	-454.560668
Nuclear repulsion energy	58.373846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3565	3565	3.49
2	A'	2595	2595	31.64
3	A'	1612	1612	13.22
4	A'	1020	1020	18.49
5	A'	891	891	18.00
6	A'	598	598	143.11
7	A"	3667	3667	30.75
8	A"	1106	1106	2.04
9	A"	544	544	1.83

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.084	0.000
S2	0.081	-0.604	0.000
H3	-1.238	-0.906	0.000
H4	-0.317	1.491	0.833
H5	-0.317	1.491	-0.833

	N1	S2	H3	H4	H5
N1		1.6876	2.3881	1.0089	1.0089
S2	1.6876		1.3541	2.2888	2.2888
H3	2.3881	1.3541		2.6995	2.6995
H4	1.0089	2.2888	2.6995		1.6656
H5	1.0089	2.2888	2.6995	1.6656

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.633		S2	N1	H4	110.924
S2	N1	H5	110.924		H4	N1	H5	109.775

Number	Element	Mulliken
1	N	-0.362
2	S	-0.127
3	H	0.137
4	H	0.176
5	H	0.176

	x	y	z	Total
	0.473	1.041	0.000	1.144
CHELPG
AIM
ESP

	x	y	z
x	4.306	0.241	0.000
y	0.241	5.458	0.000
z	0.000	0.000	4.231

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)