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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	-454.021307
Energy at 298.15K	-454.025099
HF Energy	-453.689653
Nuclear repulsion energy	57.592118

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3642	3389	6.62
2	A'	2792	2598	19.32
3	A'	1698	1580	20.63
4	A'	1080	1005	17.54
5	A'	907	844	59.56
6	A'	692	644	90.21
7	A"	3745	3485	26.27
8	A"	1165	1084	1.95
9	A"	447	415	58.71

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.111	0.000
S2	0.015	-0.621	0.000
H3	-1.309	-0.767	0.000
H4	0.477	1.466	0.824
H5	0.477	1.466	-0.824

	N1	S2	H3	H4	H5
N1		1.7320	2.2977	1.0093	1.0093
S2	1.7320		1.3328	2.2912	2.2912
H3	2.2977	1.3328		2.9761	2.9761
H4	1.0093	2.2912	2.9761		1.6478
H5	1.0093	2.2912	2.9761	1.6478

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3/6-31+G**

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	-454.019994
Energy at 298.15K	-454.023836
HF Energy	-453.688958
Nuclear repulsion energy	57.803051

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3645	3392	2.75
2	A'	2713	2524	57.13
3	A'	1686	1569	14.01
4	A'	1063	989	43.54
5	A'	894	832	33.30
6	A'	659	613	149.13
7	A"	3757	3496	25.01
8	A"	1153	1073	2.60
9	A"	539	502	2.77

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.101	0.000
S2	0.082	-0.614	0.000
H3	-1.233	-0.884	0.000
H4	-0.327	1.501	0.830
H5	-0.327	1.501	-0.830

	N1	S2	H3	H4	H5
N1		1.7156	2.3811	1.0084	1.0084
S2	1.7156		1.3420	2.3093	2.3093
H3	2.3811	1.3420		2.6831	2.6831
H4	1.0084	2.3093	2.6831		1.6607
H5	1.0084	2.3093	2.6831	1.6607

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.260		S2	N1	H4	110.620
S2	N1	H5	110.620		H4	N1	H5	109.441

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	101.592		S2	N1	H4	113.372
S2	N1	H5	113.372		H4	N1	H5	110.863

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)