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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	-454.533764
Energy at 298.15K	-454.537540
HF Energy	-454.533764
Nuclear repulsion energy	57.999139

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3560	3410	8.48
2	A'	2673	2560	14.42
3	A'	1632	1563	11.74
4	A'	1054	1009	8.19
5	A'	903	865	33.82
6	A'	651	624	89.50
7	A"	3659	3504	23.43
8	A"	1143	1094	1.34
9	A"	458	439	47.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.100	0.000
S2	0.015	-0.612	0.000
H3	-1.322	-0.790	0.000
H4	0.493	1.439	0.824
H5	0.493	1.439	-0.824

	N1	S2	H3	H4	H5
N1		1.7114	2.3145	1.0114	1.0114
S2	1.7114		1.3483	2.2615	2.2615
H3	2.3145	1.3483		2.9904	2.9904
H4	1.0114	2.2615	2.9904		1.6473
H5	1.0114	2.2615	2.9904	1.6473

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/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	-454.533363
Energy at 298.15K	-454.537191
HF Energy	-454.533363
Nuclear repulsion energy	58.264859

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3412	3.75
2	A'	2581	2472	44.84
3	A'	1618	1550	12.13
4	A'	1028	985	27.83
5	A'	902	864	14.58
6	A'	621	594	144.16
7	A"	3671	3516	22.64
8	A"	1121	1074	1.88
9	A"	557	533	2.38

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.088	0.000
S2	0.083	-0.604	0.000
H3	-1.238	-0.920	0.000
H4	-0.337	1.480	0.831
H5	-0.337	1.480	-0.831

	N1	S2	H3	H4	H5
N1		1.6920	2.4040	1.0103	1.0103
S2	1.6920		1.3582	2.2827	2.2827
H3	2.4040	1.3582		2.6957	2.6957
H4	1.0103	2.2827	2.6957		1.6622
H5	1.0103	2.2827	2.6957	1.6622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.595		S2	N1	H4	109.621
S2	N1	H5	109.621		H4	N1	H5	109.052

Number	Element	Mulliken
1	N	-0.548
2	S	-0.184
3	H	0.169
4	H	0.282
5	H	0.282

	x	y	z	Total
	0.494	1.077	0.000	1.185
CHELPG
AIM
ESP

	x	y	z
x	3.418	0.452	0.000
y	0.452	4.437	0.000
z	0.000	0.000	3.190

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: HSEh1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)