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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	-454.127241
Energy at 298.15K	-454.131034
HF Energy	-453.743446
Nuclear repulsion energy	58.313829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3654	3654	9.74
2	A'	2778	2778	9.73
3	A'	1687	1687	14.08
4	A'	1088	1088	9.98
5	A'	903	903	31.56
6	A'	682	682	112.26
7	A"	3748	3748	28.16
8	A"	1165	1165	1.31
9	A"	448	448	51.61

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.094	0.000
S2	0.016	-0.611	0.000
H3	-1.303	-0.784	0.000
H4	0.470	1.449	0.819
H5	0.470	1.449	-0.819

	N1	S2	H3	H4	H5
N1		1.7042	2.2946	1.0020	1.0020
S2	1.7042		1.3304	2.2627	2.2627
H3	2.2946	1.3304		2.9668	2.9668
H4	1.0020	2.2627	2.9668		1.6388
H5	1.0020	2.2627	2.9668	1.6388

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: CISD/Def2TZVPP

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	-454.127224
Energy at 298.15K	-454.131077
HF Energy	-453.743827
Nuclear repulsion energy	58.490586

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3653	3653	5.33
2	A'	2717	2717	31.84
3	A'	1674	1674	14.18
4	A'	1076	1076	24.30
5	A'	912	912	18.07
6	A'	657	657	143.14
7	A"	3755	3755	27.79
8	A"	1147	1147	1.47
9	A"	544	544	2.66

Atom	x (Å)	y (Å)	z (Å)
N1	0.082	1.086	0.000
S2	0.082	-0.605	0.000
H3	-1.225	-0.893	0.000
H4	-0.327	1.481	0.825
H5	-0.327	1.481	-0.825

	N1	S2	H3	H4	H5
N1		1.6907	2.3712	1.0015	1.0015
S2	1.6907		1.3377	2.2795	2.2795
H3	2.3712	1.3377		2.6684	2.6684
H4	1.0015	2.2795	2.6684		1.6496
H5	1.0015	2.2795	2.6684	1.6496

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.488		S2	N1	H4	110.776
S2	N1	H5	110.776		H4	N1	H5	109.727

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.445		S2	N1	H4	113.208
S2	N1	H5	113.208		H4	N1	H5	110.889

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: CISD/Def2TZVPP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)