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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	-454.527151
Energy at 298.15K	-454.530862
HF Energy	-454.527151
Nuclear repulsion energy	57.419954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3430	3430	4.44
2	A'	2564	2564	11.77
3	A'	1571	1571	12.77
4	A'	1009	1009	6.17
5	A'	860	860	34.68
6	A'	608	608	74.83
7	A"	3518	3518	23.21
8	A"	1092	1092	1.15
9	A"	435	435	42.45

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.619	0.000
H3	-1.333	-0.786	0.000
H4	0.501	1.453	0.829
H5	0.501	1.453	-0.829

	N1	S2	H3	H4	H5
N1		1.7307	2.3275	1.0200	1.0200
S2	1.7307		1.3580	2.2836	2.2836
H3	2.3275	1.3580		3.0103	3.0103
H4	1.0200	2.2836	3.0103		1.6585
H5	1.0200	2.2836	3.0103	1.6585

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

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	-454.526770
Energy at 298.15K	-454.530526
HF Energy	-454.526770
Nuclear repulsion energy	57.689842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3431	3431	1.08
2	A'	2479	2479	40.08
3	A'	1558	1558	13.14
4	A'	975	975	19.16
5	A'	860	860	19.78
6	A'	579	579	119.17
7	A"	3529	3529	22.71
8	A"	1073	1073	1.85
9	A"	524	524	2.12

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.100	0.000
S2	0.084	-0.610	0.000
H3	-1.248	-0.922	0.000
H4	-0.343	1.494	0.837
H5	-0.343	1.494	-0.837

	N1	S2	H3	H4	H5
N1		1.7105	2.4218	1.0189	1.0189
S2	1.7105		1.3686	2.3050	2.3050
H3	2.4218	1.3686		2.7128	2.7128
H4	1.0189	2.3050	2.7128		1.6734
H5	1.0189	2.3050	2.7128	1.6734

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.059		S2	N1	H4	109.514
S2	N1	H5	109.514		H4	N1	H5	108.788

Number	Element	Mulliken
1	N	-0.367
2	S	-0.144
3	H	0.140
4	H	0.186
5	H	0.186

	x	y	z	Total
	0.537	0.985	0.000	1.122
CHELPG
AIM
ESP

	x	y	z
x	4.507	0.242	0.000
y	0.242	5.759	0.000
z	0.000	0.000	4.446

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)