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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	-454.527609
Energy at 298.15K	-454.531317
HF Energy	-454.527609
Nuclear repulsion energy	57.429026

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3426	3384	3.83
2	A'	2559	2528	16.30
3	A'	1572	1553	12.31
4	A'	1009	997	5.98
5	A'	863	853	36.10
6	A'	604	597	77.82
7	A"	3517	3474	16.85
8	A"	1095	1081	1.75
9	A"	436	430	48.30

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.112	0.000
S2	0.014	-0.619	0.000
H3	-1.334	-0.785	0.000
H4	0.501	1.451	0.829
H5	0.501	1.451	-0.829

	N1	S2	H3	H4	H5
N1		1.7306	2.3275	1.0196	1.0196
S2	1.7306		1.3584	2.2822	2.2822
H3	2.3275	1.3584		3.0094	3.0094
H4	1.0196	2.2822	3.0094		1.6584
H5	1.0196	2.2822	3.0094	1.6584

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBE/Def2TZVPP

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	-454.527348
Energy at 298.15K	-454.531111
HF Energy	-454.527348
Nuclear repulsion energy	57.725039

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3428	3386	0.84
2	A'	2471	2441	51.92
3	A'	1559	1540	12.67
4	A'	980	968	19.04
5	A'	863	853	18.45
6	A'	582	575	128.34
7	A"	3528	3485	17.29
8	A"	1076	1063	2.34
9	A"	532	526	2.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.099	0.000
S2	0.084	-0.610	0.000
H3	-1.249	-0.924	0.000
H4	-0.342	1.494	0.837
H5	-0.342	1.494	-0.837

	N1	S2	H3	H4	H5
N1		1.7088	2.4230	1.0185	1.0185
S2	1.7088		1.3695	2.3036	2.3036
H3	2.4230	1.3695		2.7147	2.7147
H4	1.0185	2.3036	2.7147		1.6731
H5	1.0185	2.3036	2.7147	1.6731

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.052		S2	N1	H4	109.429
S2	N1	H5	109.429		H4	N1	H5	108.834

Number	Element	Mulliken
1	N	-0.327
2	S	-0.120
3	H	0.111
4	H	0.168
5	H	0.168

	x	y	z	Total
	0.542	0.948	0.000	1.092
CHELPG
AIM
ESP

	x	y	z
x	3.962	0.392	0.000
y	0.392	5.161	0.000
z	0.000	0.000	3.303

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)