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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	-454.728985
Energy at 298.15K	-454.732780
HF Energy	-454.728985
Nuclear repulsion energy	57.808164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3572	3417	6.64
2	A'	2723	2605	21.28
3	A'	1653	1581	16.01
4	A'	1059	1013	9.97
5	A'	885	847	42.98
6	A'	642	614	106.93
7	A"	3670	3510	20.56
8	A"	1153	1102	5.33
9	A"	483	462	66.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.103	0.000
S2	0.016	-0.615	0.000
H3	-1.319	-0.796	0.000
H4	0.472	1.460	0.827
H5	0.472	1.460	-0.827

	N1	S2	H3	H4	H5
N1		1.7181	2.3215	1.0100	1.0100
S2	1.7181		1.3477	2.2803	2.2803
H3	2.3215	1.3477		2.9974	2.9974
H4	1.0100	2.2803	2.9974		1.6548
H5	1.0100	2.2803	2.9974	1.6548

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-311G**

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	-454.728105
Energy at 298.15K	-454.731936
HF Energy	-454.728105
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3421	3.35
2	A'	2586	2474	60.52
3	A'	1636	1565	8.55
4	A'	1039	994	38.98
5	A'	888	849	19.24
6	A'	610	584	177.24
7	A"	3682	3522	20.81
8	A"	1138	1088	6.50
9	A"	563	539	3.65

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.091	0.000
S2	0.081	-0.608	0.000
H3	-1.242	-0.912	0.000
H4	-0.313	1.500	0.834
H5	-0.313	1.500	-0.834

	N1	S2	H3	H4	H5
N1		1.6995	2.4008	1.0090	1.0090
S2	1.6995		1.3577	2.3013	2.3013
H3	2.4008	1.3577		2.7159	2.7159
H4	1.0090	2.3013	2.7159		1.6682
H5	1.0090	2.3013	2.7159	1.6682

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.711		S2	N1	H4	110.720
S2	N1	H5	110.720		H4	N1	H5	110.011

Number	Element	Mulliken
1	N	-0.629
2	S	0.043
3	H	0.081
4	H	0.253
5	H	0.253

	x	y	z	Total
	0.492	0.968	0.000	1.086
CHELPG
AIM
ESP

	x	y	z
x	3.334	0.457	0.000
y	0.457	4.291	0.000
z	0.000	0.000	2.641

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/6-311G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)