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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	-454.527426
Energy at 298.15K	-454.531137
HF Energy	-454.527426
Nuclear repulsion energy	57.156771

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3414	3390	3.19
2	A'	2546	2529	16.57
3	A'	1573	1562	12.34
4	A'	1002	995	8.28
5	A'	880	874	41.12
6	A'	623	619	58.50
7	A"	3504	3480	13.39
8	A"	1104	1096	1.26
9	A"	417	414	49.25

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.122	0.000
S2	0.013	-0.622	0.000
H3	-1.339	-0.783	0.000
H4	0.520	1.442	0.826
H5	0.520	1.442	-0.826

	N1	S2	H3	H4	H5
N1		1.7435	2.3353	1.0206	1.0206
S2	1.7435		1.3613	2.2800	2.2800
H3	2.3353	1.3613		3.0141	3.0141
H4	1.0206	2.2800	3.0141		1.6520
H5	1.0206	2.2800	3.0141	1.6520

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/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	-454.526944
Energy at 298.15K	-454.530712
HF Energy	-454.526944
Nuclear repulsion energy	57.448398

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3418	3394	0.61
2	A'	2456	2439	52.47
3	A'	1559	1548	13.57
4	A'	980	973	22.48
5	A'	866	860	19.71
6	A'	598	594	109.53
7	A"	3518	3493	13.90
8	A"	1083	1076	1.66
9	A"	516	513	2.91

Atom	x (Å)	y (Å)	z (Å)
N1	0.086	1.109	0.000
S2	0.086	-0.613	0.000
H3	-1.250	-0.928	0.000
H4	-0.364	1.486	0.834
H5	-0.364	1.486	-0.834

	N1	S2	H3	H4	H5
N1		1.7216	2.4361	1.0193	1.0193
S2	1.7216		1.3726	2.3021	2.3021
H3	2.4361	1.3726		2.7033	2.7033
H4	1.0193	2.3021	2.7033		1.6673
H5	1.0193	2.3021	2.7033	1.6673

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.784		S2	N1	H4	108.290
S2	N1	H5	108.290		H4	N1	H5	108.072

Number	Element	Mulliken
1	N	-0.308
2	S	-0.090
3	H	0.096
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.550	0.916	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	3.946	0.430	0.000
y	0.430	5.047	0.000
z	0.000	0.000	3.317

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)