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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	-454.016106
Energy at 298.15K	-454.019899
HF Energy	-453.685199
Nuclear repulsion energy	57.543741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3610	3384	3.80
2	A'	2772	2599	27.74
3	A'	1697	1591	15.59
4	A'	1075	1008	19.69
5	A'	930	872	54.98
6	A'	691	648	72.51
7	A"	3712	3481	11.24
8	A"	1178	1105	0.92
9	A"	442	415	62.07

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.114	0.000
S2	0.014	-0.620	0.000
H3	-1.312	-0.775	0.000
H4	0.501	1.451	0.820
H5	0.501	1.451	-0.820

	N1	S2	H3	H4	H5
N1		1.7349	2.3076	1.0111	1.0111
S2	1.7349		1.3343	2.2801	2.2801
H3	2.3076	1.3343		2.9848	2.9848
H4	1.0111	2.2801	2.9848		1.6396
H5	1.0111	2.2801	2.9848	1.6396

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCD/6-31G**

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	-454.014767
Energy at 298.15K	-454.018619
HF Energy	-453.684648
Nuclear repulsion energy	57.793363

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3615	3390	1.34
2	A'	2686	2518	71.25
3	A'	1685	1580	14.31
4	A'	1068	1001	52.56
5	A'	908	851	27.20
6	A'	665	623	142.56
7	A"	3727	3495	11.46
8	A"	1165	1093	1.25
9	A"	546	512	5.50

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.103	0.000
S2	0.084	-0.613	0.000
H3	-1.230	-0.897	0.000
H4	-0.349	1.488	0.827
H5	-0.349	1.488	-0.827

	N1	S2	H3	H4	H5
N1		1.7163	2.3934	1.0101	1.0101
S2	1.7163		1.3445	2.2993	2.2993
H3	2.3934	1.3445		2.6739	2.6739
H4	1.0101	2.2993	2.6739		1.6547
H5	1.0101	2.2993	2.6739	1.6547

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.636		S2	N1	H4	109.419
S2	N1	H5	109.419		H4	N1	H5	108.343

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.201		S2	N1	H4	112.393
S2	N1	H5	112.393		H4	N1	H5	109.985

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCD/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)