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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	-454.788283
Energy at 298.15K	-454.792022
HF Energy	-454.788283
Nuclear repulsion energy	57.469501

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3390	4.85
2	A'	2623	2535	16.00
3	A'	1626	1572	12.70
4	A'	1033	998	7.95
5	A'	882	853	45.00
6	A'	635	614	71.97
7	A"	3597	3477	17.51
8	A"	1131	1094	1.51
9	A"	429	414	49.37

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.114	0.000
S2	0.015	-0.620	0.000
H3	-1.324	-0.789	0.000
H4	0.494	1.453	0.824
H5	0.494	1.453	-0.824

	N1	S2	H3	H4	H5
N1		1.7340	2.3270	1.0112	1.0112
S2	1.7340		1.3496	2.2810	2.2810
H3	2.3270	1.3496		3.0016	3.0016
H4	1.0112	2.2810	3.0016		1.6470
H5	1.0112	2.2810	3.0016	1.6470

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/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	-454.788000
Energy at 298.15K	-454.791798
HF Energy	-454.788000
Nuclear repulsion energy	57.705525

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3389	1.62
2	A'	2543	2458	47.91
3	A'	1613	1559	13.20
4	A'	1013	979	23.51
5	A'	874	845	23.51
6	A'	617	597	117.25
7	A"	3606	3485	17.43
8	A"	1114	1077	1.77
9	A"	522	505	2.97

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.104	0.000
S2	0.084	-0.612	0.000
H3	-1.241	-0.914	0.000
H4	-0.345	1.490	0.830
H5	-0.345	1.490	-0.830

	N1	S2	H3	H4	H5
N1		1.7161	2.4145	1.0105	1.0105
S2	1.7161		1.3593	2.2999	2.2999
H3	2.4145	1.3593		2.6964	2.6964
H4	1.0105	2.2999	2.6964		1.6595
H5	1.0105	2.2999	2.6964	1.6595

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.203		S2	N1	H4	109.557
S2	N1	H5	109.557		H4	N1	H5	109.060

Number	Element	Mulliken
1	N	-0.345
2	S	-0.062
3	H	0.093
4	H	0.157
5	H	0.157

	x	y	z	Total
	0.524	0.884	0.000	1.028
CHELPG
AIM
ESP

	x	y	z
x	3.827	0.413	0.000
y	0.413	4.921	0.000
z	0.000	0.000	3.241

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)