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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	-454.217462
Energy at 298.15K	-454.221238
HF Energy	-453.744865
Nuclear repulsion energy	57.931674

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3616	3372	8.41
2	A'	2726	2542	9.28
3	A'	1660	1548	14.07
4	A'	1063	992	11.21
5	A'	904	843	40.02
6	A'	682	636	80.71
7	A"	3705	3456	22.76
8	A"	1153	1075	0.86
9	A"	430	401	51.76

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.106	0.000
S2	0.014	-0.615	0.000
H3	-1.312	-0.775	0.000
H4	0.492	1.439	0.818
H5	0.492	1.439	-0.818

	N1	S2	H3	H4	H5
N1		1.7209	2.3010	1.0043	1.0043
S2	1.7209		1.3356	2.2622	2.2622
H3	2.3010	1.3356		2.9707	2.9707
H4	1.0043	2.2622	2.9707		1.6356
H5	1.0043	2.2622	2.9707	1.6356

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/cc-pVTZ

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	-454.217202
Energy at 298.15K	-454.221043
HF Energy	-453.745191
Nuclear repulsion energy	58.129405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3619	3375	4.30
2	A'	2661	2482	31.63
3	A'	1649	1538	14.89
4	A'	1054	983	25.96
5	A'	905	844	19.95
6	A'	656	612	117.83
7	A"	3717	3466	23.10
8	A"	1138	1061	0.96
9	A"	530	494	3.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.097	0.000
S2	0.084	-0.609	0.000
H3	-1.230	-0.891	0.000
H4	-0.349	1.473	0.824
H5	-0.349	1.473	-0.824

	N1	S2	H3	H4	H5
N1		1.7059	2.3830	1.0035	1.0035
S2	1.7059		1.3435	2.2802	2.2802
H3	2.3830	1.3435		2.6542	2.6542
H4	1.0035	2.2802	2.6542		1.6478
H5	1.0035	2.2802	2.6542	1.6478

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.867		S2	N1	H4	109.394
S2	N1	H5	109.394		H4	N1	H5	109.042

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	102.138		S2	N1	H4	112.000
S2	N1	H5	112.000		H4	N1	H5	110.375

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: MP3=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)