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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	-454.255358
Energy at 298.15K	-454.259110
HF Energy	-453.746886
Nuclear repulsion energy	57.652382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3545	3545
2	A'	2680	2680
3	A'	1632	1632
4	A'	1045	1045
5	A'	887	887
6	A'	663	663
7	A"	3621	3621
8	A"	1137	1137
9	A"	423	423

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.111	0.000
S2	0.014	-0.619	0.000
H3	-1.317	-0.772	0.000
H4	0.497	1.445	0.821
H5	0.497	1.445	-0.821

	N1	S2	H3	H4	H5
N1		1.7299	2.3061	1.0095	1.0095
S2	1.7299		1.3398	2.2731	2.2731
H3	2.3061	1.3398		2.9799	2.9799
H4	1.0095	2.2731	2.9799		1.6427
H5	1.0095	2.2731	2.9799	1.6427

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)=FULL/aug-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	-454.254747
Energy at 298.15K	-454.258556
HF Energy	-453.747133
Nuclear repulsion energy	57.834558

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3549	3549
2	A'	2613	2613
3	A'	1621	1621
4	A'	1025	1025
5	A'	885	885
6	A'	639	639
7	A"	3634	3634
8	A"	1122	1122
9	A"	512	512

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.572		S2	N1	H4	109.320
S2	N1	H5	109.320		H4	N1	H5	108.905

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)=FULL/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)