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	hartrees
Energy at 0K	-454.546771
Energy at 298.15K
HF Energy	-454.435353
Nuclear repulsion energy	56.885882

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'	3505	3505	5.34	133.76	0.07	0.12
2	A'	2669	2669	7.74	150.44	0.22	0.36
3	A'	1610	1610	12.52	3.47	0.72	0.83
4	A'	1026	1026	11.06	8.01	0.29	0.46
5	A'	886	886	44.61	4.70	0.16	0.27
6	A'	659	659	47.90	14.18	0.23	0.37
7	A"	3604	3604	21.04	47.86	0.75	0.86
8	A"	1128	1128	0.35	0.20	0.75	0.86
9	A"	400	400	47.65	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.013	1.130	0.000
S2	0.013	-0.628	0.000
H3	-1.334	-0.776	0.000
H4	0.515	1.455	0.823
H5	0.515	1.455	-0.823

	N1	S2	H3	H4	H5
N1		1.7579	2.3342	1.0172	1.0172
S2	1.7579		1.3549	2.2948	2.2948
H3	2.3342	1.3549		3.0120	3.0120
H4	1.0172	2.2948	3.0120		1.6463
H5	1.0172	2.2948	3.0120	1.6463

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.294		S2	N1	H4	108.603
S2	N1	H5	108.603		H4	N1	H5	108.038

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B2PLYP/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	-0.365
2	S	0.219
3	H	0.071
4	H	0.038
5	H	0.038

	x	y	z	Total
	0.543	0.790	0.000	0.959
CHELPG
AIM
ESP

	x	y	z
x	4.735	0.273	0.000
y	0.273	5.955	-0.003
z	0.000	-0.003	4.617

<r²>	36.265
(<r²>)^1/2	6.022

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)