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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	-454.136555
Energy at 298.15K
HF Energy	-453.726451
Nuclear repulsion energy	57.142919

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.124	0.000
S2	0.014	-0.626	0.000
H3	-1.323	-0.766	0.000
H4	0.500	1.460	0.822
H5	0.500	1.460	-0.822

	N1	S2	H3	H4	H5
N1		1.7498	2.3149	1.0124	1.0124
S2	1.7498		1.3447	2.2940	2.2940
H3	2.3149	1.3447		2.9925	2.9925
H4	1.0124	2.2940	2.9925		1.6437
H5	1.0124	2.2940	2.9925	1.6437

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.963		S2	N1	H4	109.384
S2	N1	H5	109.384		H4	N1	H5	108.537

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/TZVP

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	-454.135475
Energy at 298.15K	-454.139301
HF Energy	-453.726102
Nuclear repulsion energy	57.360449

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3537	3381
2	A'	2608	2493
3	A'	1621	1550
4	A'	1042	996
5	A'	882	844
6	A'	664	635
7	A"	3644	3484
8	A"	1114	1065
9	A"	521	498

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)=FULL/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)