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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	-454.161982
Energy at 298.15K	-454.165748
HF Energy	-453.740828
Nuclear repulsion energy	57.950502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3569	3404	6.79
2	A'	2688	2564	8.64
3	A'	1654	1577	13.39
4	A'	1061	1012	9.08
5	A'	886	845	33.75
6	A'	665	634	93.57
7	A"	3661	3492	26.40
8	A"	1144	1091	0.87
9	A"	436	416	44.53

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.101	0.000
S2	0.015	-0.614	0.000
H3	-1.314	-0.780	0.000
H4	0.481	1.454	0.823
H5	0.481	1.454	-0.823

	N1	S2	H3	H4	H5
N1		1.7149	2.3032	1.0095	1.0095
S2	1.7149		1.3396	2.2740	2.2740
H3	2.3032	1.3396		2.9815	2.9815
H4	1.0095	2.2740	2.9815		1.6466
H5	1.0095	2.2740	2.9815	1.6466

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD/6-311+G(3df,2p)

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	-454.161762
Energy at 298.15K	-454.165584
HF Energy	-453.741129
Nuclear repulsion energy	58.145952

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3571	3405	3.47
2	A'	2625	2504	28.41
3	A'	1642	1566	14.16
4	A'	1038	990	23.32
5	A'	891	850	19.81
6	A'	639	610	126.07
7	A"	3671	3501	25.85
8	A"	1127	1075	1.15
9	A"	528	504	2.48

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.092	0.000
S2	0.083	-0.608	0.000
H3	-1.234	-0.894	0.000
H4	-0.336	1.486	0.829
H5	-0.336	1.486	-0.829

	N1	S2	H3	H4	H5
N1		1.7004	2.3831	1.0087	1.0087
S2	1.7004		1.3473	2.2908	2.2908
H3	2.3831	1.3473		2.6756	2.6756
H4	1.0087	2.2908	2.6756		1.6582
H5	1.0087	2.2908	2.6756	1.6582

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.114		S2	N1	H4	110.474
S2	N1	H5	110.474		H4	N1	H5	109.287

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.255		S2	N1	H4	112.974
S2	N1	H5	112.974		H4	N1	H5	110.551

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)