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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	-454.237296
Energy at 298.15K	-454.241046
HF Energy	-453.744287
Nuclear repulsion energy	57.590171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3537	3405
2	A'	2690	2590
3	A'	1634	1573
4	A'	1044	1005
5	A'	903	870
6	A'	667	642
7	A"	3630	3496
8	A"	1137	1095
9	A"	414	399

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.115	0.000
S2	0.013	-0.619	0.000
H3	-1.318	-0.771	0.000
H4	0.510	1.436	0.818
H5	0.510	1.436	-0.818

	N1	S2	H3	H4	H5
N1		1.7340	2.3081	1.0098	1.0098
S2	1.7340		1.3391	2.2675	2.2675
H3	2.3081	1.3391		2.9801	2.9801
H4	1.0098	2.2675	2.9801		1.6367
H5	1.0098	2.2675	2.9801	1.6367

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4=FULL/cc-pVTZ

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	-454.236917
Energy at 298.15K	-454.240740
HF Energy	-453.744723
Nuclear repulsion energy	57.835806

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3540	3409
2	A'	2619	2522
3	A'	1622	1562
4	A'	1035	996
5	A'	896	862
6	A'	648	624
7	A"	3642	3507
8	A"	1122	1080
9	A"	521	502

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.516		S2	N1	H4	108.564
S2	N1	H5	108.564		H4	N1	H5	108.267

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)