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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	-453.995702
Energy at 298.15K	-453.999472
HF Energy	-453.672960
Nuclear repulsion energy	57.087589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3487	3355
2	A'	2676	2575
3	A'	1695	1631
4	A'	1054	1014
5	A'	947	912
6	A'	676	651
7	A"	3587	3451
8	A"	1178	1134
9	A"	430	413

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.124	0.000
S2	0.013	-0.625	0.000
H3	-1.328	-0.776	0.000
H4	0.516	1.451	0.825
H5	0.516	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7488	2.3255	1.0201	1.0201
S2	1.7488		1.3495	2.2898	2.2898
H3	2.3255	1.3495		3.0069	3.0069
H4	1.0201	2.2898	3.0069		1.6497
H5	1.0201	2.2898	3.0069	1.6497

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	-453.993967
Energy at 298.15K	-453.997806
HF Energy	-453.672329
Nuclear repulsion energy	57.408713

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3497	3364
2	A'	2566	2469
3	A'	1680	1617
4	A'	1048	1008
5	A'	905	871
6	A'	664	638
7	A"	3605	3468
8	A"	1163	1119
9	A"	540	519

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.430		S2	N1	H4	108.701
S2	N1	H5	108.701		H4	N1	H5	107.918

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)