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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	-454.168364
Energy at 298.15K	-454.172135
HF Energy	-453.744594
Nuclear repulsion energy	57.753951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3592	3393	7.83
2	A'	2724	2573	8.55
3	A'	1656	1565	13.98
4	A'	1058	999	13.06
5	A'	911	860	43.42
6	A'	689	651	69.19
7	A"	3684	3480	20.82
8	A"	1158	1094	0.73
9	A"	420	397	52.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.110	0.000
S2	0.014	-0.617	0.000
H3	-1.316	-0.775	0.000
H4	0.502	1.438	0.817
H5	0.502	1.438	-0.817

	N1	S2	H3	H4	H5
N1		1.7274	2.3067	1.0071	1.0071
S2	1.7274		1.3387	2.2647	2.2647
H3	2.3067	1.3387		2.9780	2.9780
H4	1.0071	2.2647	2.9780		1.6350
H5	1.0071	2.2647	2.9780	1.6350

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3/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	-454.168022
Energy at 298.15K	-454.171859
HF Energy	-453.744954
Nuclear repulsion energy	57.965389

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3595	3396	3.91
2	A'	2659	2512	30.50
3	A'	1643	1552	15.19
4	A'	1049	991	27.57
5	A'	905	855	20.73
6	A'	665	628	107.55
7	A"	3696	3491	21.14
8	A"	1140	1077	0.81
9	A"	519	490	3.22

Atom	x (Å)	y (Å)	z (Å)
N1	0.085	1.102	0.000
S2	0.085	-0.610	0.000
H3	-1.231	-0.896	0.000
H4	-0.359	1.472	0.823
H5	-0.359	1.472	-0.823

	N1	S2	H3	H4	H5
N1		1.7115	2.3917	1.0063	1.0063
S2	1.7115		1.3466	2.2827	2.2827
H3	2.3917	1.3466		2.6542	2.6542
H4	1.0063	2.2827	2.6542		1.6470
H5	1.0063	2.2827	2.6542	1.6470

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.769		S2	N1	H4	108.963
S2	N1	H5	108.963		H4	N1	H5	108.530

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.244		S2	N1	H4	111.615
S2	N1	H5	111.615		H4	N1	H5	109.842

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)