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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	-454.487981
Energy at 298.15K	-454.491757
HF Energy	-454.393203
Nuclear repulsion energy	57.379666

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3532	3352	4.84
2	A'	2706	2568	35.81
3	A'	1693	1607	16.29
4	A'	1054	1000	18.04
5	A'	926	879	59.50
6	A'	665	631	69.53
7	A"	3633	3449	13.57
8	A"	1171	1112	1.41
9	A"	450	427	67.28

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.117	0.000
S2	0.014	-0.621	0.000
H3	-1.321	-0.790	0.000
H4	0.502	1.452	0.824
H5	0.502	1.452	-0.824

	N1	S2	H3	H4	H5
N1		1.7375	2.3281	1.0149	1.0149
S2	1.7375		1.3460	2.2837	2.2837
H3	2.3281	1.3460		3.0057	3.0057
H4	1.0149	2.2837	3.0057		1.6482
H5	1.0149	2.2837	3.0057	1.6482

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/6-31G*

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	-454.486512
Energy at 298.15K	-454.490348
HF Energy	-454.392071
Nuclear repulsion energy	57.659563

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3535	3356	1.60
2	A'	2596	2464	97.57
3	A'	1676	1591	14.77
4	A'	1041	988	49.68
5	A'	898	852	31.50
6	A'	643	611	154.19
7	A"	3645	3460	13.73
8	A"	1154	1096	2.06
9	A"	556	528	4.95

Atom	x (Å)	y (Å)	z (Å)
N1	0.084	1.104	0.000
S2	0.084	-0.612	0.000
H3	-1.238	-0.926	0.000
H4	-0.344	1.495	0.833
H5	-0.344	1.495	-0.833

	N1	S2	H3	H4	H5
N1		1.7160	2.4225	1.0140	1.0140
S2	1.7160		1.3587	2.3051	2.3051
H3	2.4225	1.3587		2.7116	2.7116
H4	1.0140	2.3051	2.7116		1.6651
H5	1.0140	2.3051	2.7116	1.6651

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.240		S2	N1	H4	109.306
S2	N1	H5	109.306		H4	N1	H5	108.580

Number	Element	Mulliken
1	N	-0.828
2	S	0.037
3	H	0.104
4	H	0.343
5	H	0.343

	x	y	z	Total
	0.636	0.876	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	3.030	0.537	0.000
y	0.537	4.058	0.000
z	0.000	0.000	2.639

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/6-31G*

States and conformations

Conformer 1 (CS trans)

Conformer 2 (CS cis)

All results from a given calculation for NH₂SH (Thiohydroxylamine)