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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	-454.199245
Energy at 298.15K	-454.202985
HF Energy	-453.746450
Nuclear repulsion energy	57.443149

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3510	3405
2	A'	2672	2592
3	A'	1628	1579
4	A'	1040	1008
5	A'	891	864
6	A'	666	646
7	A"	3603	3495
8	A"	1136	1102
9	A"	408	396

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.116	0.000
S2	0.014	-0.621	0.000
H3	-1.322	-0.773	0.000
H4	0.505	1.446	0.822
H5	0.505	1.446	-0.822

	N1	S2	H3	H4	H5
N1		1.7371	2.3132	1.0130	1.0130
S2	1.7371		1.3440	2.2777	2.2777
H3	2.3132	1.3440		2.9892	2.9892
H4	1.0130	2.2777	2.9892		1.6439
H5	1.0130	2.2777	2.9892	1.6439

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/aug-cc-pVTZ

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	-454.198709
Energy at 298.15K	-454.202510
HF Energy	-453.746712
Nuclear repulsion energy	57.628177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3513	3407
2	A'	2606	2527
3	A'	1617	1568
4	A'	1020	989
5	A'	883	856
6	A'	644	625
7	A"	3615	3506
8	A"	1119	1086
9	A"	501	486

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.482		S2	N1	H4	108.975
S2	N1	H5	108.975		H4	N1	H5	108.472

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)