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	hartrees
Energy at 0K	-454.624669
Energy at 298.15K	-454.628211
HF Energy	-454.624669
Nuclear repulsion energy	54.318025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3355	3329	3.93
2	A'	2363	2345	77.89
3	A'	1596	1583	13.71
4	A'	917	910	13.82
5	A'	835	829	57.26
6	A'	445	442	44.61
7	A"	3499	3472	2.00
8	A"	1078	1070	1.16
9	A"	417	414	94.14

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.199	0.000
S2	0.016	-0.664	0.000
H3	-1.372	-0.812	0.000
H4	0.499	1.521	0.849
H5	0.499	1.521	-0.849

	N1	S2	H3	H4	H5
N1		1.8635	2.4440	1.0278	1.0278
S2	1.8635		1.3964	2.3936	2.3936
H3	2.4440	1.3964		3.1087	3.1087
H4	1.0278	2.3936	3.1087		1.6973
H5	1.0278	2.3936	3.1087	1.6973

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.073		S2	N1	H4	108.256
S2	N1	H5	108.256		H4	N1	H5	111.312

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: BLYP/6-31G

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	N	-0.747
2	S	0.084
3	H	0.070
4	H	0.297
5	H	0.297

	x	y	z	Total
	0.696	0.802	0.000	1.062
CHELPG
AIM
ESP

	x	y	z
x	3.125	0.651	0.000
y	0.651	4.628	0.000
z	0.000	0.000	2.416

<r²>	38.533
(<r²>)^1/2	6.207

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)