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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	-454.081739
Energy at 298.15K	-454.085531
HF Energy	-453.722251
Nuclear repulsion energy	57.411595

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3540	3433
2	A'	2734	2651
3	A'	1643	1593
4	A'	1062	1030
5	A'	918	891
6	A'	671	651
7	A"	3634	3524
8	A"	1145	1110
9	A"	453	439

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.116	0.000
S2	0.013	-0.622	0.000
H3	-1.318	-0.772	0.000
H4	0.505	1.453	0.821
H5	0.505	1.453	-0.821

	N1	S2	H3	H4	H5
N1		1.7383	2.3107	1.0141	1.0141
S2	1.7383		1.3396	2.2850	2.2850
H3	2.3107	1.3396		2.9913	2.9913
H4	1.0141	2.2850	2.9913		1.6414
H5	1.0141	2.2850	2.9913	1.6414

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/6-311G**

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	-454.080862
Energy at 298.15K	-454.084716
HF Energy	-453.721974
Nuclear repulsion energy	57.673141

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3542	3435
2	A'	2647	2567
3	A'	1632	1582
4	A'	1058	1026
5	A'	893	866
6	A'	659	639
7	A"	3644	3534
8	A"	1140	1106
9	A"	554	537

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.450		S2	N1	H4	109.404
S2	N1	H5	109.404		H4	N1	H5	108.059

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)