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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	-454.512919
Energy at 298.15K	-454.516700
HF Energy	-454.512919
Nuclear repulsion energy	58.010138

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3410	8.83
2	A'	2676	2561	13.56
3	A'	1633	1563	11.97
4	A'	1054	1009	8.46
5	A'	904	866	33.90
6	A'	655	627	89.53
7	A"	3661	3503	24.01
8	A"	1143	1094	1.31
9	A"	460	441	48.05

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.100	0.000
S2	0.014	-0.611	0.000
H3	-1.321	-0.791	0.000
H4	0.495	1.439	0.823
H5	0.495	1.439	-0.823

	N1	S2	H3	H4	H5
N1		1.7110	2.3151	1.0116	1.0116
S2	1.7110		1.3479	2.2607	2.2607
H3	2.3151	1.3479		2.9913	2.9913
H4	1.0116	2.2607	2.9913		1.6468
H5	1.0116	2.2607	2.9913	1.6468

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-31G(2df,p)

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	-454.512499
Energy at 298.15K	-454.516330
HF Energy	-454.512499
Nuclear repulsion energy	58.282391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3566	3413	3.97
2	A'	2591	2480	43.13
3	A'	1619	1549	12.34
4	A'	1029	985	27.70
5	A'	905	866	14.41
6	A'	623	597	144.07
7	A"	3674	3516	23.33
8	A"	1122	1074	1.84
9	A"	559	535	2.35

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.088	0.000
S2	0.083	-0.603	0.000
H3	-1.237	-0.919	0.000
H4	-0.338	1.479	0.831
H5	-0.338	1.479	-0.831

	N1	S2	H3	H4	H5
N1		1.6915	2.4026	1.0105	1.0105
S2	1.6915		1.3578	2.2815	2.2815
H3	2.4026	1.3578		2.6929	2.6929
H4	1.0105	2.2815	2.6929		1.6622
H5	1.0105	2.2815	2.6929	1.6622

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.670		S2	N1	H4	109.575
S2	N1	H5	109.575		H4	N1	H5	108.959

Number	Element	Mulliken
1	N	-0.553
2	S	-0.183
3	H	0.170
4	H	0.283
5	H	0.283

	x	y	z	Total
	0.493	1.079	0.000	1.186
CHELPG
AIM
ESP

	x	y	z
x	3.415	0.452	0.000
y	0.452	4.431	0.000
z	0.000	0.000	3.190

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/6-31G(2df,p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)