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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	-454.047970
Energy at 298.15K	-454.051781
HF Energy	-453.710877
Nuclear repulsion energy	57.398752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3535	3403
2	A'	2558	2462
3	A'	1721	1657
4	A'	1052	1013
5	A'	934	899
6	A'	670	645
7	A"	3631	3495
8	A"	1185	1140
9	A"	475	457

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.114	0.000
S2	0.015	-0.621	0.000
H3	-1.329	-0.783	0.000
H4	0.489	1.460	0.825
H5	0.489	1.460	-0.825

	N1	S2	H3	H4	H5
N1		1.7350	2.3252	1.0124	1.0124
S2	1.7350		1.3540	2.2880	2.2880
H3	2.3252	1.3540		3.0029	3.0029
H4	1.0124	2.2880	3.0029		1.6505
H5	1.0124	2.2880	3.0029	1.6505

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-311G*

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	-454.046618
Energy at 298.15K	-454.050471
HF Energy	-453.710200
Nuclear repulsion energy	57.692603

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3541	3409
2	A'	2454	2362
3	A'	1704	1641
4	A'	1040	1001
5	A'	892	859
6	A'	650	626
7	A"	3645	3509
8	A"	1170	1126
9	A"	565	544

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.882		S2	N1	H4	109.974
S2	N1	H5	109.974		H4	N1	H5	109.193

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CCSD(T)/6-311G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)