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	hartrees
Energy at 0K	-454.763781
Energy at 298.15K
HF Energy	-454.763781
Nuclear repulsion energy	57.371490

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3434	3434	2.95	119.48	0.09	0.16
2	A'	2570	2570	16.68	150.16	0.27	0.42
3	A'	1597	1597	12.13	5.86	0.54	0.70
4	A'	1018	1018	6.80	8.95	0.48	0.65
5	A'	879	879	43.40	4.16	0.40	0.57
6	A'	614	614	60.80	9.92	0.18	0.30
7	A"	3525	3525	15.51	51.17	0.75	0.86
8	A"	1116	1116	1.05	0.98	0.75	0.86
9	A"	418	418	44.60	2.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.117	0.000
S2	0.014	-0.620	0.000
H3	-1.328	-0.785	0.000
H4	0.507	1.447	0.823
H5	0.507	1.447	-0.823

	N1	S2	H3	H4	H5
N1		1.7374	2.3277	1.0148	1.0148
S2	1.7374		1.3518	2.2792	2.2792
H3	2.3277	1.3518		3.0045	3.0045
H4	1.0148	2.2792	3.0045		1.6464
H5	1.0148	2.2792	3.0045	1.6464

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.001		S2	N1	H4	108.971
S2	N1	H5	108.971		H4	N1	H5	108.426

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/cc-pVQZ

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	-0.437
2	S	0.013
3	H	0.055
4	H	0.184
5	H	0.184

	x	y	z	Total
	0.536	0.931	0.000	1.074
CHELPG
AIM
ESP

	x	y	z
x	4.242	0.348	0.000
y	0.348	5.435	0.000
z	0.000	0.000	3.847

<r²>	35.523
(<r²>)^1/2	5.960

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/cc-pVQZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)