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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	-454.593382
Energy at 298.15K	-454.597129
HF Energy	-454.462589
Nuclear repulsion energy	57.862291

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3542	3542	7.15
2	A'	2679	2679	11.90
3	A'	1635	1635	13.08
4	A'	1052	1052	7.53
5	A'	879	879	37.78
6	A'	636	636	93.67
7	A"	3637	3637	23.74
8	A"	1132	1132	1.64
9	A"	441	441	50.24

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.103	0.000
S2	0.015	-0.615	0.000
H3	-1.314	-0.785	0.000
H4	0.480	1.454	0.824
H5	0.480	1.454	-0.824

	N1	S2	H3	H4	H5
N1		1.7188	2.3093	1.0090	1.0090
S2	1.7188		1.3404	2.2755	2.2755
H3	2.3093	1.3404		2.9849	2.9849
H4	1.0090	2.2755	2.9849		1.6489
H5	1.0090	2.2755	2.9849	1.6489

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/Def2TZVPP

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	-454.593240
Energy at 298.15K	-454.597047
HF Energy	-454.462744
Nuclear repulsion energy	58.099090

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3544	3544	3.00
2	A'	2606	2606	39.96
3	A'	1623	1623	13.24
4	A'	1031	1031	21.04
5	A'	882	882	20.95
6	A'	617	617	135.37
7	A"	3647	3647	23.81
8	A"	1115	1115	1.96
9	A"	536	536	2.63

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.093	0.000
S2	0.082	-0.608	0.000
H3	-1.233	-0.907	0.000
H4	-0.330	1.490	0.830
H5	-0.330	1.490	-0.830

	N1	S2	H3	H4	H5
N1		1.7014	2.3942	1.0083	1.0083
S2	1.7014		1.3492	2.2936	2.2936
H3	2.3942	1.3492		2.6925	2.6925
H4	1.0083	2.2936	2.6925		1.6608
H5	1.0083	2.2936	2.6925	1.6608

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.254		S2	N1	H4	110.334
S2	N1	H5	110.334		H4	N1	H5	109.581

Number	Element	Mulliken
1	N	-0.357
2	S	-0.066
3	H	0.097
4	H	0.163
5	H	0.163

	x	y	z	Total
	0.511	0.893	0.000	1.029
CHELPG
AIM
ESP

	x	y	z
x	3.798	0.361	0.000
y	0.361	4.970	0.000
z	0.000	0.000	3.199

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)