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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	-454.089776
Energy at 298.15K	-454.093534
HF Energy	-453.726408
Nuclear repulsion energy	57.127504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3530	3399
2	A'	2715	2615
3	A'	1631	1570
4	A'	1052	1013
5	A'	906	872
6	A'	682	656
7	A"	3633	3498
8	A"	1121	1079
9	A"	418	402

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.124	0.000
S2	0.014	-0.626	0.000
H3	-1.322	-0.766	0.000
H4	0.502	1.459	0.822
H5	0.502	1.459	-0.822

	N1	S2	H3	H4	H5
N1		1.7507	2.3147	1.0132	1.0132
S2	1.7507		1.3429	2.2941	2.2941
H3	2.3147	1.3429		2.9922	2.9922
H4	1.0132	2.2941	2.9922		1.6448
H5	1.0132	2.2941	2.9922	1.6448

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/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	-454.088683
Energy at 298.15K	-454.092510
HF Energy	-453.726073
Nuclear repulsion energy	57.343854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3535	3404
2	A'	2632	2535
3	A'	1620	1560
4	A'	1042	1003
5	A'	883	850
6	A'	666	641
7	A"	3646	3511
8	A"	1112	1071
9	A"	522	502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.976		S2	N1	H4	109.282
S2	N1	H5	109.282		H4	N1	H5	108.525

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)