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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	-449.305918
Energy at 298.15K	-449.309494
HF Energy	-449.278183
Nuclear repulsion energy	55.833235

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3496	3496	13.33
2	A'	2998	2998	22.51
3	A'	1882	1882	3.05
4	A'	1192	1192	27.19
5	A'	1052	1052	12.11
6	A'	812	812	6.46
7	A"	3684	3684	21.15
8	A"	1283	1283	2.77
9	A"	254	254	59.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.004	1.157	0.000
S2	0.004	-0.639	0.000
H3	-1.351	-0.727	0.000
H4	0.626	1.423	0.819
H5	0.626	1.423	-0.819

	N1	S2	H3	H4	H5
N1		1.7954	2.3208	1.0625	1.0625
S2	1.7954		1.3583	2.3043	2.3043
H3	2.3208	1.3583		3.0339	3.0339
H4	1.0625	2.3043	3.0339		1.6389
H5	1.0625	2.3043	3.0339	1.6389

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/STO-3G

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	-449.301136
Energy at 298.15K	-449.304835
HF Energy	-449.273832
Nuclear repulsion energy	55.997794

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3501	3501	11.90
2	A'	2932	2932	59.18
3	A'	1865	1865	13.24
4	A'	1187	1187	28.37
5	A'	1006	1006	18.32
6	A'	751	751	19.25
7	A"	3701	3701	22.35
8	A"	1270	1270	3.26
9	A"	398	398	10.49

Atom	x (Å)	y (Å)	z (Å)
N1	0.097	1.149	0.000
S2	0.097	-0.634	0.000
H3	-1.257	-0.817	0.000
H4	-0.492	1.456	0.826
H5	-0.492	1.456	-0.826

	N1	S2	H3	H4	H5
N1		1.7832	2.3877	1.0602	1.0602
S2	1.7832		1.3668	2.3230	2.3230
H3	2.3877	1.3668		2.5361	2.5361
H4	1.0602	2.3230	2.5361		1.6520
H5	1.0602	2.3230	2.5361	1.6520

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	93.737		S2	N1	H4	104.532
S2	N1	H5	104.532		H4	N1	H5	100.926

Number	Element	Mulliken
1	N	-0.411
2	S	0.145
3	H	-0.021
4	H	0.143
5	H	0.143

	x	y	z	Total
	0.958	-0.065	0.000	0.960
CHELPG
AIM
ESP

	x	y	z
x	1.668	0.719	0.000
y	0.719	2.392	0.000
z	0.000	0.000	0.938

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/STO-3G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)