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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	-454.051637
Energy at 298.15K	-454.055336
HF Energy	-453.702714
Nuclear repulsion energy	56.629487

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3479	3364
2	A'	2710	2620
3	A'	1625	1571
4	A'	1042	1008
5	A'	929	899
6	A'	666	644
7	A"	3575	3457
8	A"	1142	1104
9	A"	361	349

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.141	0.000
S2	0.010	-0.630	0.000
H3	-1.337	-0.766	0.000
H4	0.559	1.428	0.817
H5	0.559	1.428	-0.817

	N1	S2	H3	H4	H5
N1		1.7709	2.3345	1.0257	1.0257
S2	1.7709		1.3536	2.2814	2.2814
H3	2.3345	1.3536		3.0127	3.0127
H4	1.0257	2.2814	3.0127		1.6347
H5	1.0257	2.2814	3.0127	1.6347

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/cc-pVDZ

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	-454.050586
Energy at 298.15K	-454.054393
HF Energy	-453.702746
Nuclear repulsion energy	56.917259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3485	3370
2	A'	2621	2534
3	A'	1611	1558
4	A'	1044	1009
5	A'	894	865
6	A'	658	637
7	A"	3590	3471
8	A"	1128	1091
9	A"	493	477

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.768		S2	N1	H4	106.247
S2	N1	H5	106.247		H4	N1	H5	105.657

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)