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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	-454.523589
Energy at 298.15K	-454.527365
HF Energy	-454.523589
Nuclear repulsion energy	57.694866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3564	3401	6.66
2	A'	2689	2566	29.29
3	A'	1648	1572	15.99
4	A'	1044	996	13.31
5	A'	899	858	45.35
6	A'	649	619	95.02
7	A"	3671	3504	19.15
8	A"	1149	1096	1.44
9	A"	466	445	64.08

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.107	0.000
S2	0.015	-0.616	0.000
H3	-1.322	-0.795	0.000
H4	0.492	1.449	0.825
H5	0.492	1.449	-0.825

	N1	S2	H3	H4	H5
N1		1.7234	2.3254	1.0127	1.0127
S2	1.7234		1.3488	2.2744	2.2744
H3	2.3254	1.3488		3.0015	3.0015
H4	1.0127	2.2744	3.0015		1.6504
H5	1.0127	2.2744	3.0015	1.6504

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-454.522340
Energy at 298.15K	-454.526159
HF Energy	-454.522340
Nuclear repulsion energy	58.018432

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3570	3407	2.34
2	A'	2573	2456	85.21
3	A'	1632	1557	12.23
4	A'	1026	979	42.00
5	A'	894	853	18.65
6	A'	604	577	190.24
7	A"	3689	3520	19.86
8	A"	1128	1076	2.63
9	A"	566	540	3.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.093	0.000
S2	0.082	-0.607	0.000
H3	-1.241	-0.927	0.000
H4	-0.321	1.496	0.835
H5	-0.321	1.496	-0.835

	N1	S2	H3	H4	H5
N1		1.6998	2.4145	1.0113	1.0113
S2	1.6998		1.3614	2.2988	2.2988
H3	2.4145	1.3614		2.7233	2.7233
H4	1.0113	2.2988	2.7233		1.6699
H5	1.0113	2.2988	2.7233	1.6699

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.641		S2	N1	H4	109.713
S2	N1	H5	109.713		H4	N1	H5	109.150

Number	Element	Mulliken
1	N	-0.726
2	S	0.059
3	H	0.080
4	H	0.293
5	H	0.293

	x	y	z	Total
	0.576	0.969	0.000	1.127
CHELPG
AIM
ESP

	x	y	z
x	3.086	0.542	0.000
y	0.542	4.075	0.000
z	0.000	0.000	2.688

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)