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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	-454.730518
Energy at 298.15K	-454.734271
HF Energy	-454.730518
Nuclear repulsion energy	57.265169

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3507	3376	4.21
2	A'	2668	2568	25.05
3	A'	1652	1590	18.84
4	A'	1033	995	15.86
5	A'	886	853	57.45
6	A'	639	615	75.72
7	A"	3609	3474	21.69
8	A"	1135	1092	1.41
9	A"	450	433	61.99

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.117	0.000
S2	0.015	-0.623	0.000
H3	-1.325	-0.780	0.000
H4	0.492	1.463	0.828
H5	0.492	1.463	-0.828

	N1	S2	H3	H4	H5
N1		1.7405	2.3222	1.0165	1.0165
S2	1.7405		1.3484	2.2948	2.2948
H3	2.3222	1.3484		3.0028	3.0028
H4	1.0165	2.2948	3.0028		1.6563
H5	1.0165	2.2948	3.0028	1.6563

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: TPSSh/6-31+G**

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	-454.729016
Energy at 298.15K	-454.732810
HF Energy	-454.729016
Nuclear repulsion energy	57.530589

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3506	3374	0.95
2	A'	2570	2474	79.42
3	A'	1634	1573	13.35
4	A'	1008	971	41.24
5	A'	871	838	33.69
6	A'	609	586	146.24
7	A"	3618	3483	20.45
8	A"	1118	1076	2.56
9	A"	538	518	2.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.083	1.105	0.000
S2	0.083	-0.615	0.000
H3	-1.244	-0.914	0.000
H4	-0.334	1.504	0.836
H5	-0.334	1.504	-0.836

	N1	S2	H3	H4	H5
N1		1.7199	2.4160	1.0158	1.0158
S2	1.7199		1.3603	2.3153	2.3153
H3	2.4160	1.3603		2.7149	2.7149
H4	1.0158	2.3153	2.7149		1.6720
H5	1.0158	2.3153	2.7149	1.6720

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.667		S2	N1	H4	109.877
S2	N1	H5	109.877		H4	N1	H5	109.109

Number	Element	Mulliken
1	N	-0.754
2	S	0.020
3	H	0.079
4	H	0.327
5	H	0.327

	x	y	z	Total
	0.527	0.864	0.000	1.012
CHELPG
AIM
ESP

	x	y	z
x	3.656	0.296	0.000
y	0.296	4.838	0.000
z	0.000	0.000	3.556

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: TPSSh/6-31+G**

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)