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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	-454.026377
Energy at 298.15K	-454.030145
HF Energy	-453.684698
Nuclear repulsion energy	57.268113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3564	3381
2	A'	2742	2601
3	A'	1679	1593
4	A'	1061	1006
5	A'	934	886
6	A'	669	634
7	A"	3667	3478
8	A"	1168	1108
9	A"	430	408

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.123	0.000
S2	0.013	-0.624	0.000
H3	-1.316	-0.772	0.000
H4	0.513	1.448	0.820
H5	0.513	1.448	-0.820

	N1	S2	H3	H4	H5
N1		1.7466	2.3138	1.0140	1.0140
S2	1.7466		1.3366	2.2834	2.2834
H3	2.3138	1.3366		2.9906	2.9906
H4	1.0140	2.2834	2.9906		1.6391
H5	1.0140	2.2834	2.9906	1.6391

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-31G**

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	-454.024861
Energy at 298.15K	-454.028697
HF Energy	-453.684306
Nuclear repulsion energy	57.584054

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3574	3390
2	A'	2644	2508
3	A'	1668	1582
4	A'	1054	1000
5	A'	900	853
6	A'	649	616
7	A"	3687	3497
8	A"	1155	1096
9	A"	540	513

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.353		S2	N1	H4	108.695
S2	N1	H5	108.695		H4	N1	H5	107.851

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-31G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)