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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	CS cis	¹A^'

	hartrees
Energy at 0K	-451.759839
Energy at 298.15K	-451.763430
HF Energy	-451.527860
Nuclear repulsion energy	58.172099

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3584	3335	7.23
2	A'	2702	2514	54.01
3	A'	1753	1631	10.38
4	A'	1103	1026	5.73
5	A'	893	831	34.71
6	A'	303	282	284.58
7	A"	3702	3445	20.06
8	A"	1155	1075	7.51
9	A"	595	553	36.42

Atom	x (Å)	y (Å)	z (Å)
N1	0.029	1.081	0.000
S2	0.029	-0.612	0.000
H3	-1.294	-0.850	0.000
H4	0.312	1.537	0.855
H5	0.312	1.537	-0.855

	N1	S2	H3	H4	H5
N1		1.6922	2.3405	1.0095	1.0095
S2	1.6922		1.3447	2.3297	2.3297
H3	2.3405	1.3447		3.0013	3.0013
H4	1.0095	2.3297	3.0013		1.7098
H5	1.0095	2.3297	3.0013	1.7098

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CID/3-21G*

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	-451.760127
Energy at 298.15K	-451.763840
HF Energy	-451.528430
Nuclear repulsion energy	58.390267

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3585	3336	2.41
2	A'	2625	2443	98.73
3	A'	1747	1626	3.81
4	A'	1089	1013	37.95
5	A'	905	842	22.16
6	A'	377	350	376.80
7	A"	3707	3450	19.89
8	A"	1144	1065	8.92
9	A"	668	622	1.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.067	1.072	0.000
S2	0.067	-0.606	0.000
H3	-1.249	-0.926	0.000
H4	-0.143	1.560	0.858
H5	-0.143	1.560	-0.858

	N1	S2	H3	H4	H5
N1		1.6777	2.3924	1.0090	1.0090
S2	1.6777		1.3540	2.3388	2.3388
H3	2.3924	1.3540		2.8531	2.8531
H4	1.0090	2.3388	2.8531		1.7159
H5	1.0090	2.3388	2.8531	1.7159

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	100.206		S2	N1	H4	116.884
S2	N1	H5	116.884		H4	N1	H5	115.737

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.693		S2	N1	H4	118.921
S2	N1	H5	118.921		H4	N1	H5	116.485

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CID/3-21G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)