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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	-454.715812
Energy at 298.15K	-454.719579
HF Energy	-454.715812
Nuclear repulsion energy	57.196798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3472	3331	2.50
2	A'	2671	2563	41.16
3	A'	1680	1612	15.12
4	A'	1043	1001	21.19
5	A'	930	892	54.84
6	A'	647	621	55.33
7	A"	3571	3426	8.39
8	A"	1160	1112	1.04
9	A"	452	434	68.15

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.122	0.000
S2	0.013	-0.623	0.000
H3	-1.326	-0.785	0.000
H4	0.517	1.445	0.824
H5	0.517	1.445	-0.824

	N1	S2	H3	H4	H5
N1		1.7449	2.3306	1.0189	1.0189
S2	1.7449		1.3488	2.2826	2.2826
H3	2.3306	1.3488		3.0088	3.0088
H4	1.0189	2.2826	3.0088		1.6484
H5	1.0189	2.2826	3.0088	1.6484

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/6-31G*

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	-454.714108
Energy at 298.15K	-454.717927
HF Energy	-454.714108
Nuclear repulsion energy	57.576120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3483	3341	1.11
2	A'	2550	2446	116.69
3	A'	1662	1595	15.03
4	A'	1023	982	51.02
5	A'	892	856	29.92
6	A'	621	596	149.00
7	A"	3591	3445	9.00
8	A"	1141	1094	1.91
9	A"	559	536	4.96

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.106	0.000
S2	0.084	-0.612	0.000
H3	-1.240	-0.936	0.000
H4	-0.351	1.493	0.834
H5	-0.351	1.493	-0.834

	N1	S2	H3	H4	H5
N1		1.7174	2.4339	1.0173	1.0173
S2	1.7174		1.3635	2.3052	2.3052
H3	2.4339	1.3635		2.7178	2.7178
H4	1.0173	2.3052	2.7178		1.6681
H5	1.0173	2.3052	2.7178	1.6681

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.929		S2	N1	H4	108.489
S2	N1	H5	108.489		H4	N1	H5	107.983

Number	Element	Mulliken
1	N	-0.817
2	S	0.019
3	H	0.110
4	H	0.344
5	H	0.344

	x	y	z	Total
	0.661	0.930	0.000	1.141
CHELPG
AIM
ESP

	x	y	z
x	3.087	0.541	0.000
y	0.541	4.171	0.000
z	0.000	0.000	2.678

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)