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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	-454.714706
Energy at 298.15K	-454.718507
HF Energy	-454.714706
Nuclear repulsion energy	57.763392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3553	3373	6.04
2	A'	2701	2564	36.75
3	A'	1682	1596	17.01
4	A'	1056	1002	15.04
5	A'	914	868	52.35
6	A'	665	631	87.97
7	A"	3655	3470	16.94
8	A"	1163	1104	1.74
9	A"	483	459	64.93

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.106	0.000
S2	0.014	-0.615	0.000
H3	-1.321	-0.790	0.000
H4	0.494	1.448	0.824
H5	0.494	1.448	-0.824

	N1	S2	H3	H4	H5
N1		1.7212	2.3183	1.0126	1.0126
S2	1.7212		1.3463	2.2726	2.2726
H3	2.3183	1.3463		2.9962	2.9962
H4	1.0126	2.2726	2.9962		1.6471
H5	1.0126	2.2726	2.9962	1.6471

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B1B95/6-31G*

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	-454.713340
Energy at 298.15K	-454.717180
HF Energy	-454.713340
Nuclear repulsion energy	58.095237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3378	2.21
2	A'	2578	2447	99.71
3	A'	1664	1580	13.29
4	A'	1031	978	45.25
5	A'	903	857	19.97
6	A'	626	595	189.12
7	A"	3670	3484	17.56
8	A"	1142	1085	2.94
9	A"	580	551	4.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.091	0.000
S2	0.082	-0.606	0.000
H3	-1.240	-0.922	0.000
H4	-0.325	1.494	0.833
H5	-0.325	1.494	-0.833

	N1	S2	H3	H4	H5
N1		1.6972	2.4081	1.0114	1.0114
S2	1.6972		1.3594	2.2960	2.2960
H3	2.4081	1.3594		2.7141	2.7141
H4	1.0114	2.2960	2.7141		1.6663
H5	1.0114	2.2960	2.7141	1.6663

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.435		S2	N1	H4	109.737
S2	N1	H5	109.737		H4	N1	H5	108.842

Number	Element	Mulliken
1	N	-0.835
2	S	0.027
3	H	0.110
4	H	0.349
5	H	0.349

	x	y	z	Total
	0.615	0.949	0.000	1.130
CHELPG
AIM
ESP

	x	y	z
x	3.027	0.532	0.000
y	0.532	4.017	0.000
z	0.000	0.000	2.643

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B1B95/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)