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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	-454.544026
Energy at 298.15K
HF Energy	-454.413713
Nuclear repulsion energy	57.747799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3550	3550	8.14
2	A'	2688	2688	11.91
3	A'	1647	1647	11.71
4	A'	1056	1056	9.72
5	A'	909	909	42.26
6	A'	655	655	72.93
7	A"	3647	3647	20.64
8	A"	1149	1149	1.11
9	A"	441	441	49.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.108	0.000
S2	0.014	-0.616	0.000
H3	-1.318	-0.788	0.000
H4	0.501	1.440	0.821
H5	0.501	1.440	-0.821

	N1	S2	H3	H4	H5
N1		1.7241	2.3174	1.0114	1.0114
S2	1.7241		1.3432	2.2673	2.2673
H3	2.3174	1.3432		2.9920	2.9920
H4	1.0114	2.2673	2.9920		1.6430
H5	1.0114	2.2673	2.9920	1.6430

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

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	-454.543549
Energy at 298.15K
HF Energy	-454.413625
Nuclear repulsion energy	58.047293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3555	3555	3.72
2	A'	2605	2605	41.23
3	A'	1633	1633	12.92
4	A'	1038	1038	29.74
5	A'	896	896	19.84
6	A'	630	630	128.83
7	A"	3661	3661	20.49
8	A"	1129	1129	1.58
9	A"	552	552	2.58

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.096	0.000
S2	0.084	-0.607	0.000
H3	-1.233	-0.920	0.000
H4	-0.346	1.481	0.829
H5	-0.346	1.481	-0.829

	N1	S2	H3	H4	H5
N1		1.7030	2.4073	1.0102	1.0102
S2	1.7030		1.3530	2.2876	2.2876
H3	2.4073	1.3530		2.6903	2.6903
H4	1.0102	2.2876	2.6903		1.6583
H5	1.0102	2.2876	2.6903	1.6583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.366		S2	N1	H4	109.167
S2	N1	H5	109.167		H4	N1	H5	108.621

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	103.354		S2	N1	H4	112.422
S2	N1	H5	112.422		H4	N1	H5	110.319

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP=FULLultrafine/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)