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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	-454.564573
Energy at 298.15K	-454.568361
HF Energy	-454.564573
Nuclear repulsion energy	57.734658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3419	6.77
2	A'	2664	2559	19.40
3	A'	1646	1581	15.79
4	A'	1044	1002	10.41
5	A'	887	852	46.69
6	A'	637	612	93.03
7	A"	3657	3512	21.39
8	A"	1147	1102	5.31
9	A"	482	463	67.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.105	0.000
S2	0.016	-0.616	0.000
H3	-1.323	-0.795	0.000
H4	0.481	1.456	0.826
H5	0.481	1.456	-0.826

	N1	S2	H3	H4	H5
N1		1.7211	2.3243	1.0106	1.0106
S2	1.7211		1.3510	2.2780	2.2780
H3	2.3243	1.3510		3.0001	3.0001
H4	1.0106	2.2780	3.0001		1.6521
H5	1.0106	2.2780	3.0001	1.6521

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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	-454.563636
Energy at 298.15K	-454.567459
HF Energy	-454.563636
Nuclear repulsion energy	58.037719

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3422	3.17
2	A'	2561	2459	64.36
3	A'	1628	1563	8.50
4	A'	1023	982	39.35
5	A'	883	848	19.73
6	A'	597	573	173.57
7	A"	3670	3524	22.02
8	A"	1129	1084	7.02
9	A"	573	550	3.70

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.092	0.000
S2	0.081	-0.607	0.000
H3	-1.245	-0.921	0.000
H4	-0.315	1.500	0.834
H5	-0.315	1.500	-0.834

	N1	S2	H3	H4	H5
N1		1.6990	2.4103	1.0096	1.0096
S2	1.6990		1.3628	2.3008	2.3008
H3	2.4103	1.3628		2.7244	2.7244
H4	1.0096	2.3008	2.7244		1.6681
H5	1.0096	2.3008	2.7244	1.6681

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.604		S2	N1	H4	110.283
S2	N1	H5	110.283		H4	N1	H5	109.643

Number	Element	Mulliken
1	N	-0.622
2	S	0.029
3	H	0.091
4	H	0.251
5	H	0.251

	x	y	z	Total
	0.509	0.986	0.000	1.110
CHELPG
AIM
ESP

	x	y	z
x	3.366	0.454	0.000
y	0.454	4.344	0.000
z	0.000	0.000	2.657

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)