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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	-454.732296
Energy at 298.15K	-454.736063
HF Energy	-454.732296
Nuclear repulsion energy	57.665903

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3415	7.48
2	A'	2716	2594	19.67
3	A'	1646	1572	19.93
4	A'	1050	1003	10.14
5	A'	871	832	38.19
6	A'	645	616	120.56
7	A"	3678	3512	22.63
8	A"	1136	1085	2.97
9	A"	455	435	64.54

Atom	x (Å)	y (Å)	z (Å)
N1	0.017	1.106	0.000
S2	0.017	-0.618	0.000
H3	-1.322	-0.787	0.000
H4	0.464	1.467	0.829
H5	0.464	1.467	-0.829

	N1	S2	H3	H4	H5
N1		1.7241	2.3191	1.0086	1.0086
S2	1.7241		1.3497	2.2882	2.2882
H3	2.3191	1.3497		2.9935	2.9935
H4	1.0086	2.2882	2.9935		1.6576
H5	1.0086	2.2882	2.9935	1.6576

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: wB97X-D/TZVP

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	-454.731393
Energy at 298.15K	-454.735201
HF Energy	-454.731393
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3419	3.60
2	A'	2602	2485	55.12
3	A'	1630	1557	12.62
4	A'	1033	986	26.64
5	A'	878	838	21.22
6	A'	613	585	176.24
7	A"	3689	3523	22.64
8	A"	1121	1070	3.65
9	A"	537	512	2.69

Atom	x (Å)	y (Å)	z (Å)
N1	0.081	1.097	0.000
S2	0.081	-0.612	0.000
H3	-1.247	-0.898	0.000
H4	-0.310	1.504	0.835
H5	-0.310	1.504	-0.835

	N1	S2	H3	H4	H5
N1		1.7089	2.3971	1.0077	1.0077
S2	1.7089		1.3590	2.3076	2.3076
H3	2.3971	1.3590		2.7097	2.7097
H4	1.0077	2.3076	2.7097		1.6694
H5	1.0077	2.3076	2.7097	1.6694

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.210		S2	N1	H4	111.002
S2	N1	H5	111.002		H4	N1	H5	110.518

Number	Element	Mulliken
1	N	-0.558
2	S	-0.029
3	H	0.094
4	H	0.246
5	H	0.246

	x	y	z	Total
	0.466	0.875	0.000	0.992
CHELPG
AIM
ESP

	x	y	z
x	3.446	0.389	0.000
y	0.389	4.502	0.000
z	0.000	0.000	2.654

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: wB97X-D/TZVP

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)