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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	-454.565975
Energy at 298.15K	-454.569737
HF Energy	-454.565975
Nuclear repulsion energy	57.929762

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3416	7.31
2	A'	2664	2561	9.32
3	A'	1623	1561	12.93
4	A'	1043	1003	7.30
5	A'	881	847	30.13
6	A'	650	625	91.31
7	A"	3646	3506	29.68
8	A"	1130	1087	0.85
9	A"	444	427	43.64

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.100	0.000
S2	0.016	-0.614	0.000
H3	-1.322	-0.786	0.000
H4	0.481	1.451	0.825
H5	0.481	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7138	2.3123	1.0099	1.0099
S2	1.7138		1.3484	2.2712	2.2712
H3	2.3123	1.3484		2.9886	2.9886
H4	1.0099	2.2712	2.9886		1.6504
H5	1.0099	2.2712	2.9886	1.6504

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/aug-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	-454.565644
Energy at 298.15K	-454.569450
HF Energy	-454.565644
Nuclear repulsion energy	58.116791

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3552	3416	3.39
2	A'	2593	2493	30.71
3	A'	1611	1549	12.93
4	A'	1017	978	18.91
5	A'	888	854	17.85
6	A'	618	594	127.48
7	A"	3655	3515	29.09
8	A"	1111	1068	1.26
9	A"	528	508	2.06

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.092	0.000
S2	0.083	-0.607	0.000
H3	-1.241	-0.905	0.000
H4	-0.331	1.487	0.831
H5	-0.331	1.487	-0.831

	N1	S2	H3	H4	H5
N1		1.6989	2.3958	1.0091	1.0091
S2	1.6989		1.3570	2.2906	2.2906
H3	2.3958	1.3570		2.6909	2.6909
H4	1.0091	2.2906	2.6909		1.6630
H5	1.0091	2.2906	2.6909	1.6630

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.350		S2	N1	H4	110.307
S2	N1	H5	110.307		H4	N1	H5	109.595

Number	Element	Mulliken
1	N	-0.355
2	S	-0.054
3	H	0.142
4	H	0.133
5	H	0.133

	x	y	z	Total
	0.483	0.980	0.000	1.093
CHELPG
AIM
ESP

	x	y	z
x	4.578	0.281	0.000
y	0.281	5.713	0.000
z	0.000	0.000	4.499

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)