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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	-454.052931
Energy at 298.15K	-454.056625
HF Energy	-453.702618
Nuclear repulsion energy	56.582795

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3472	3309
2	A'	2689	2563
3	A'	1623	1547
4	A'	1042	993
5	A'	929	886
6	A'	661	630
7	A"	3566	3399
8	A"	1140	1087
9	A"	359	342

Atom	x (Å)	y (Å)	z (Å)
N1	0.010	1.142	0.000
S2	0.010	-0.630	0.000
H3	-1.339	-0.766	0.000
H4	0.559	1.429	0.817
H5	0.559	1.429	-0.817

	N1	S2	H3	H4	H5
N1		1.7726	2.3366	1.0260	1.0260
S2	1.7726		1.3552	2.2827	2.2827
H3	2.3366	1.3552		3.0148	3.0148
H4	1.0260	2.2827	3.0148		1.6349
H5	1.0260	2.2827	3.0148	1.6349

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/cc-pVDZ

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	-454.051849
Energy at 298.15K	-454.055650
HF Energy	-453.702648
Nuclear repulsion energy	56.872430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3479	3316
2	A'	2599	2477
3	A'	1609	1534
4	A'	1044	995
5	A'	892	850
6	A'	654	623
7	A"	3582	3414
8	A"	1127	1074
9	A"	490	467

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.750		S2	N1	H4	106.220
S2	N1	H5	106.220		H4	N1	H5	105.639

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: QCISD(T)/cc-pVDZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)