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	hartrees
Energy at 0K	-454.601095
Energy at 298.15K
HF Energy	-454.466829
Nuclear repulsion energy	57.599875

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'	3530	3530	6.73	129.23	0.07	0.13
2	A'	2675	2675	8.32	146.49	0.22	0.37
3	A'	1631	1631	12.39	3.67	0.70	0.83
4	A'	1042	1042	7.97	7.51	0.31	0.47
5	A'	878	878	38.67	6.39	0.17	0.30
6	A'	649	649	74.40	9.26	0.24	0.39
7	A"	3623	3623	26.74	45.74	0.75	0.86
8	A"	1133	1133	0.61	0.16	0.75	0.86
9	A"	423	423	43.99	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.111	0.000
S2	0.015	-0.619	0.000
H3	-1.319	-0.783	0.000
H4	0.488	1.454	0.824
H5	0.488	1.454	-0.824

	N1	S2	H3	H4	H5
N1		1.7298	2.3162	1.0101	1.0101
S2	1.7298		1.3435	2.2803	2.2803
H3	2.3162	1.3435		2.9912	2.9912
H4	1.0101	2.2803	2.9912		1.6476
H5	1.0101	2.2803	2.9912	1.6476

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.016		S2	N1	H4	109.859
S2	N1	H5	109.859		H4	N1	H5	109.278

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-0.455
2	S	-0.210
3	H	0.218
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.515	0.873	0.000	1.014
CHELPG
AIM
ESP

	x	y	z
x	4.666	0.262	-0.000
y	0.262	5.838	-0.003
z	-0.000	-0.003	4.591

<r²>	35.605
(<r²>)^1/2	5.967

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)