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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	-449.597010
Energy at 298.15K	-449.600557
HF Energy	-449.597010
Nuclear repulsion energy	55.394475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3386	21.75
2	A'	2948	2948	24.55
3	A'	1853	1853	2.22
4	A'	1193	1193	22.81
5	A'	1034	1034	9.66
6	A'	789	789	3.46
7	A"	3569	3569	29.63
8	A"	1256	1256	2.28
9	A"	243	243	58.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.002	1.170	0.000
S2	0.002	-0.644	0.000
H3	-1.360	-0.719	0.000
H4	0.651	1.411	0.819
H5	0.651	1.411	-0.819

	N1	S2	H3	H4	H5
N1		1.8140	2.3289	1.0724	1.0724
S2	1.8140		1.3642	2.3053	2.3053
H3	2.3289	1.3642		3.0415	3.0415
H4	1.0724	2.3053	3.0415		1.6385
H5	1.0724	2.3053	3.0415	1.6385

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/STO-3G

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	-449.591441
Energy at 298.15K	-449.595114
HF Energy	-449.591441
Nuclear repulsion energy	55.492337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3381	3381	19.95
2	A'	2876	2876	63.33
3	A'	1834	1834	11.67
4	A'	1184	1184	16.30
5	A'	981	981	19.79
6	A'	720	720	11.85
7	A"	3580	3580	32.38
8	A"	1243	1243	2.78
9	A"	394	394	9.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.100	1.165	0.000
S2	0.100	-0.639	0.000
H3	-1.261	-0.825	0.000
H4	-0.522	1.444	0.826
H5	-0.522	1.444	-0.826

	N1	S2	H3	H4	H5
N1		1.8042	2.4114	1.0705	1.0705
S2	1.8042		1.3734	2.3254	2.3254
H3	2.4114	1.3734		2.5257	2.5257
H4	1.0705	2.3254	2.5257		1.6513
H5	1.0705	2.3254	2.5257	1.6513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.150		S2	N1	H4	102.981
S2	N1	H5	102.981		H4	N1	H5	99.626

Number	Element	Mulliken
1	N	-0.392
2	S	0.124
3	H	-0.015
4	H	0.142
5	H	0.142

	x	y	z	Total
	0.953	-0.031	0.000	0.954
CHELPG
AIM
ESP

	x	y	z
x	1.721	0.712	0.000
y	0.712	2.455	0.000
z	0.000	0.000	0.967

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)