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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	-454.745574
Energy at 298.15K	-454.749256
HF Energy	-454.745574
Nuclear repulsion energy	56.659368

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3382	3372	2.08
2	A'	2529	2522	19.04
3	A'	1582	1578	11.81
4	A'	998	995	9.49
5	A'	883	881	47.27
6	A'	597	595	43.65
7	A"	3468	3458	9.49
8	A"	1103	1100	1.20
9	A"	402	401	48.62

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.137	0.000
S2	0.013	-0.630	0.000
H3	-1.339	-0.785	0.000
H4	0.524	1.451	0.825
H5	0.524	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7661	2.3494	1.0207	1.0207
S2	1.7661		1.3609	2.2963	2.2963
H3	2.3494	1.3609		3.0258	3.0258
H4	1.0207	2.2963	3.0258		1.6501
H5	1.0207	2.2963	3.0258	1.6501

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: BLYP/cc-pVTZ

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	-454.745057
Energy at 298.15K	-454.748804
HF Energy	-454.745057
Nuclear repulsion energy	56.981782

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3386	3376	0.20
2	A'	2434	2427	58.21
3	A'	1569	1564	13.59
4	A'	980	977	24.84
5	A'	854	851	28.41
6	A'	584	582	90.32
7	A"	3482	3471	10.03
8	A"	1086	1083	1.51
9	A"	503	501	3.46

Atom	x (Å)	y (Å)	z (Å)
N1	0.087	1.123	0.000
S2	0.087	-0.620	0.000
H3	-1.250	-0.932	0.000
H4	-0.371	1.494	0.832
H5	-0.371	1.494	-0.832

	N1	S2	H3	H4	H5
N1		1.7422	2.4516	1.0195	1.0195
S2	1.7422		1.3728	2.3168	2.3168
H3	2.4516	1.3728		2.7115	2.7115
H4	1.0195	2.3168	2.7115		1.6646
H5	1.0195	2.3168	2.7115	1.6646

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.552		S2	N1	H4	107.966
S2	N1	H5	107.966		H4	N1	H5	107.866

Number	Element	Mulliken
1	N	-0.330
2	S	-0.059
3	H	0.087
4	H	0.151
5	H	0.151

	x	y	z	Total
	0.585	0.823	0.000	1.010
CHELPG
AIM
ESP

	x	y	z
x	3.966	0.437	0.000
y	0.437	5.135	0.000
z	0.000	0.000	3.323

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: BLYP/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)