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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	-454.035317
Energy at 298.15K	-454.039086
HF Energy	-453.689095
Nuclear repulsion energy	57.273203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3568	3424
2	A'	2737	2627
3	A'	1677	1609
4	A'	1061	1018
5	A'	907	871
6	A'	672	645
7	A"	3674	3525
8	A"	1150	1103
9	A"	435	418

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.119	0.000
S2	0.015	-0.625	0.000
H3	-1.315	-0.765	0.000
H4	0.490	1.467	0.825
H5	0.490	1.467	-0.825

	N1	S2	H3	H4	H5
N1		1.7439	2.3060	1.0139	1.0139
S2	1.7439		1.3372	2.2984	2.2984
H3	2.3060	1.3372		2.9869	2.9869
H4	1.0139	2.2984	2.9869		1.6502
H5	1.0139	2.2984	2.9869	1.6502

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-31+G**

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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	hartrees
Energy at 0K	-454.033896
Energy at 298.15K	-454.037721
HF Energy	-453.688479
Nuclear repulsion energy	57.516822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3573	3429
2	A'	2652	2545
3	A'	1665	1597
4	A'	1044	1002
5	A'	885	849
6	A'	650	624
7	A"	3687	3538
8	A"	1140	1094
9	A"	531	509

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.010		S2	N1	H4	110.071
S2	N1	H5	110.071		H4	N1	H5	108.930

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)