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	hartrees
Energy at 0K	-454.759163
Energy at 298.15K
HF Energy	-454.759163
Nuclear repulsion energy	56.852989

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'	3490	3490	4.97	129.81	0.08	0.14
2	A'	2615	2615	9.81	152.33	0.23	0.37
3	A'	1599	1599	12.44	3.77	0.70	0.82
4	A'	1016	1016	9.13	8.23	0.32	0.48
5	A'	873	873	44.43	4.97	0.20	0.33
6	A'	645	645	52.01	12.45	0.24	0.38
7	A"	3585	3585	20.74	49.46	0.75	0.86
8	A"	1116	1116	0.50	0.22	0.75	0.86
9	A"	402	402	46.21	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.130	0.000
S2	0.014	-0.628	0.000
H3	-1.338	-0.782	0.000
H4	0.510	1.460	0.824
H5	0.510	1.460	-0.824

	N1	S2	H3	H4	H5
N1		1.7574	2.3414	1.0172	1.0172
S2	1.7574		1.3601	2.2986	2.2986
H3	2.3414	1.3601		3.0199	3.0199
H4	1.0172	2.2986	3.0199		1.6488
H5	1.0172	2.2986	3.0199	1.6488

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.529		S2	N1	H4	108.937
S2	N1	H5	108.937		H4	N1	H5	108.286

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

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	-0.303
2	S	0.220
3	H	0.049
4	H	0.017
5	H	0.017

	x	y	z	Total
	0.542	0.817	0.000	0.981
CHELPG
AIM
ESP

	x	y	z
x	4.782	0.286	0.000
y	0.286	6.001	0.000
z	0.000	0.000	4.664

<r²>	36.237
(<r²>)^1/2	6.020

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYPultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)