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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	-454.727397
Energy at 298.15K	-454.731148
HF Energy	-454.727397
Nuclear repulsion energy	57.048259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3436	3436	0.59
2	A'	2519	2519	43.54
3	A'	1671	1671	18.49
4	A'	1022	1022	12.16
5	A'	906	906	64.75
6	A'	604	604	58.90
7	A"	3532	3532	5.68
8	A"	1152	1152	6.29
9	A"	463	463	74.78

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.124	0.000
S2	0.014	-0.624	0.000
H3	-1.336	-0.792	0.000
H4	0.506	1.456	0.825
H5	0.506	1.456	-0.825

	N1	S2	H3	H4	H5
N1		1.7486	2.3443	1.0164	1.0164
S2	1.7486		1.3605	2.2914	2.2914
H3	2.3443	1.3605		3.0214	3.0214
H4	1.0164	2.2914	3.0214		1.6504
H5	1.0164	2.2914	3.0214	1.6504

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/6-311G*

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	-454.725985
Energy at 298.15K	-454.729779
HF Energy	-454.725985
Nuclear repulsion energy	57.439805

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3441	1.52
2	A'	2390	2390	122.87
3	A'	1649	1649	11.75
4	A'	994	994	47.30
5	A'	863	863	32.78
6	A'	582	582	153.68
7	A"	3546	3546	6.25
8	A"	1132	1132	8.56
9	A"	566	566	5.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.107	0.000
S2	0.084	-0.613	0.000
H3	-1.254	-0.941	0.000
H4	-0.337	1.504	0.834
H5	-0.337	1.504	-0.834

	N1	S2	H3	H4	H5
N1		1.7199	2.4461	1.0152	1.0152
S2	1.7199		1.3776	2.3139	2.3139
H3	2.4461	1.3776		2.7409	2.7409
H4	1.0152	2.3139	2.7409		1.6682
H5	1.0152	2.3139	2.7409	1.6682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.089		S2	N1	H4	109.042
S2	N1	H5	109.042		H4	N1	H5	108.559

Number	Element	Mulliken
1	N	-0.827
2	S	-0.034
3	H	0.159
4	H	0.351
5	H	0.351

	x	y	z	Total
	0.626	0.967	0.000	1.152
CHELPG
AIM
ESP

	x	y	z
x	3.377	0.460	0.000
y	0.460	4.467	0.000
z	0.000	0.000	2.605

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)