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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	-452.437133
Energy at 298.15K	-452.440772
HF Energy	-452.437133
Nuclear repulsion energy	55.195036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3379	3260	2.65
2	A'	2424	2339	56.31
3	A'	1668	1610	12.96
4	A'	970	936	17.07
5	A'	879	848	53.57
6	A'	500	483	40.93
7	A"	3504	3381	2.53
8	A"	1136	1096	0.27
9	A"	433	418	97.26

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.176	0.000
S2	0.015	-0.650	0.000
H3	-1.352	-0.818	0.000
H4	0.505	1.495	0.842
H5	0.505	1.495	-0.842

	N1	S2	H3	H4	H5
N1		1.8269	2.4174	1.0253	1.0253
S2	1.8269		1.3766	2.3563	2.3563
H3	2.4174	1.3766		3.0829	3.0829
H4	1.0253	2.3563	3.0829		1.6849
H5	1.0253	2.3563	3.0829	1.6849

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/3-21G

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	-452.434349
Energy at 298.15K	-452.437810
HF Energy	-452.434349
Nuclear repulsion energy	56.235408

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3488	3366	2.21
2	A'	2214	2136	189.79
3	A'	1639	1582	4.10
4	A'	966	932	34.67
5	A'	818	789	17.03
6	A'	247	239	326.84
7	A"	3633	3506	14.33
8	A"	1074	1037	4.89
9	A"	584	564	3.10

Atom	x (Å)	y (Å)	z (Å)
N1	0.073	1.129	0.000
S2	0.073	-0.631	0.000
H3	-1.290	-0.963	0.000
H4	-0.199	1.582	0.866
H5	-0.199	1.582	-0.866

	N1	S2	H3	H4	H5
N1		1.7603	2.4972	1.0146	1.0146
S2	1.7603		1.4034	2.3927	2.3927
H3	2.4972	1.4034		2.9021	2.9021
H4	1.0146	2.3927	2.9021		1.7315
H5	1.0146	2.3927	2.9021	1.7315

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.982		S2	N1	H4	108.095
S2	N1	H5	108.095		H4	N1	H5	110.501

Number	Element	Mulliken
1	N	-0.743
2	S	0.061
3	H	0.085
4	H	0.299
5	H	0.299

	x	y	z	Total
	0.651	0.908	0.000	1.117
CHELPG
AIM
ESP

	x	y	z
x	2.898	0.742	0.000
y	0.742	4.142	0.000
z	0.000	0.000	1.977

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/3-21G

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)