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	hartrees
Energy at 0K	-454.500435
Energy at 298.15K
HF Energy	-454.500435
Nuclear repulsion energy	56.568578

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'	3392	3392	3.54	139.23	0.08	0.14
2	A'	2548	2548	11.09	158.73	0.22	0.36
3	A'	1549	1549	11.86	4.62	0.68	0.81
4	A'	989	989	9.46	10.05	0.27	0.43
5	A'	870	870	38.90	4.68	0.21	0.35
6	A'	633	633	41.89	9.24	0.22	0.36
7	A"	3488	3488	16.13	51.49	0.75	0.86
8	A"	1089	1089	0.38	0.27	0.75	0.86
9	A"	394	394	45.00	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.136	0.000
S2	0.012	-0.630	0.000
H3	-1.351	-0.775	0.000
H4	0.534	1.450	0.826
H5	0.534	1.450	-0.826

	N1	S2	H3	H4	H5
N1		1.7662	2.3478	1.0263	1.0263
S2	1.7662		1.3709	2.2978	2.2978
H3	2.3478	1.3709		3.0309	3.0309
H4	1.0263	2.2978	3.0309		1.6529
H5	1.0263	2.2978	3.0309	1.6529

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	96.087		S2	N1	H4	107.780
S2	N1	H5	107.780		H4	N1	H5	107.266

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/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	-0.383
2	S	0.066
3	H	0.153
4	H	0.082
5	H	0.082

	x	y	z	Total
	0.561	0.846	0.000	1.015
CHELPG
AIM
ESP

	x	y	z
x	4.973	0.297	0.000
y	0.297	6.182	0.000
z	0.000	0.000	4.847

<r²>	36.429
(<r²>)^1/2	6.036

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBEPBEultrafine/daug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)