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	hartrees
Energy at 0K	-454.531376
Energy at 298.15K
HF Energy	-454.531376
Nuclear repulsion energy	57.171538

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'	3418	3418	4.08	139.29	0.08	0.14
2	A'	2551	2551	11.70	157.89	0.23	0.37
3	A'	1569	1569	11.74	5.02	0.66	0.80
4	A'	1000	1000	6.76	9.34	0.29	0.45
5	A'	865	865	36.48	6.00	0.18	0.30
6	A'	621	621	60.62	6.35	0.25	0.40
7	A"	3505	3505	20.60	51.05	0.75	0.86
8	A"	1096	1096	0.63	0.25	0.75	0.86
9	A"	413	413	42.22	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.014	1.120	0.000
S2	0.014	-0.622	0.000
H3	-1.337	-0.783	0.000
H4	0.510	1.450	0.828
H5	0.510	1.450	-0.828

	N1	S2	H3	H4	H5
N1		1.7420	2.3339	1.0202	1.0202
S2	1.7420		1.3608	2.2860	2.2860
H3	2.3339	1.3608		3.0144	3.0144
H4	1.0202	2.2860	3.0144		1.6557
H5	1.0202	2.2860	3.0144	1.6557

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.795		S2	N1	H4	108.880
S2	N1	H5	108.880		H4	N1	H5	108.474

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

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	-0.399
2	S	-0.131
3	H	0.199
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.544	0.920	0.000	1.069
CHELPG
AIM
ESP

	x	y	z
x	4.906	0.292	0.000
y	0.292	6.101	0.000
z	0.000	0.000	4.816

<r²>	35.890
(<r²>)^1/2	5.991

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)