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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	-453.994248
Energy at 298.15K	-453.998022
HF Energy	-453.673060
Nuclear repulsion energy	57.124461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3494	3336
2	A'	2701	2579
3	A'	1697	1620
4	A'	1055	1007
5	A'	947	905
6	A'	679	649
7	A"	3597	3434
8	A"	1180	1127
9	A"	432	412

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.123	0.000
S2	0.013	-0.624	0.000
H3	-1.326	-0.776	0.000
H4	0.515	1.451	0.825
H5	0.515	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7477	2.3241	1.0198	1.0198
S2	1.7477		1.3477	2.2889	2.2889
H3	2.3241	1.3477		3.0053	3.0053
H4	1.0198	2.2889	3.0053		1.6496
H5	1.0198	2.2889	3.0053	1.6496

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP4/6-31G*

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	-453.992541
Energy at 298.15K	-453.996384
HF Energy	-453.672417
Nuclear repulsion energy	57.437265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3503	3344
2	A'	2592	2475
3	A'	1682	1606
4	A'	1048	1001
5	A'	907	866
6	A'	666	636
7	A"	3614	3450
8	A"	1165	1112
9	A"	543	518

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.473		S2	N1	H4	108.728
S2	N1	H5	108.728		H4	N1	H5	107.947

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP4/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)