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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	-454.237199
Energy at 298.15K	-454.240951
HF Energy	-453.744357
Nuclear repulsion energy	57.619319

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3542	3390
2	A'	2674	2559
3	A'	1636	1566
4	A'	1045	1000
5	A'	902	864
6	A'	668	639
7	A"	3633	3476
8	A"	1138	1089
9	A"	416	398

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.114	0.000
S2	0.013	-0.619	0.000
H3	-1.318	-0.773	0.000
H4	0.507	1.437	0.819
H5	0.507	1.437	-0.819

	N1	S2	H3	H4	H5
N1		1.7325	2.3089	1.0092	1.0092
S2	1.7325		1.3403	2.2673	2.2673
H3	2.3089	1.3403		2.9808	2.9808
H4	1.0092	2.2673	2.9808		1.6371
H5	1.0092	2.2673	2.9808	1.6371

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)=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	-454.236809
Energy at 298.15K	-454.240631
HF Energy	-453.744775
Nuclear repulsion energy	57.854278

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3548	3395
2	A'	2603	2491
3	A'	1625	1555
4	A'	1036	991
5	A'	894	856
6	A'	647	619
7	A"	3647	3490
8	A"	1122	1073
9	A"	520	498

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.592		S2	N1	H4	108.690
S2	N1	H5	108.690		H4	N1	H5	108.394

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)