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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	-454.087963
Energy at 298.15K	-454.091670
HF Energy	-453.713934
Nuclear repulsion energy	56.495338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3494	3413
2	A'	2701	2638
3	A'	1697	1658
4	A'	1055	1030
5	A'	947	926
6	A'	679	664
7	A"	3597	3514
8	A"	1180	1153
9	A"	432	422

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.142	0.000
S2	0.012	-0.633	0.000
H3	-1.338	-0.766	0.000
H4	0.535	1.451	0.823
H5	0.535	1.451	-0.823

	N1	S2	H3	H4	H5
N1		1.7748	2.3368	1.0234	1.0234
S2	1.7748		1.3559	2.3008	2.3008
H3	2.3368	1.3559		3.0165	3.0165
H4	1.0234	2.3008	3.0165		1.6466
H5	1.0234	2.3008	3.0165	1.6466

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/aug-cc-pVDZ

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	-454.086991
Energy at 298.15K	-454.090760
HF Energy	-453.713923
Nuclear repulsion energy	56.688365

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3503	3422
2	A'	2592	2532
3	A'	1682	1644
4	A'	1048	1024
5	A'	907	886
6	A'	666	651
7	A"	3614	3530
8	A"	1165	1138
9	A"	543	530

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.631		S2	N1	H4	107.570
S2	N1	H5	107.570		H4	N1	H5	107.127

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/aug-cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)