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	hartrees
Energy at 0K	-454.791913
Energy at 298.15K
HF Energy	-454.791913
Nuclear repulsion energy	57.464288

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'	3510	3510	5.75	128.51	0.08	0.14
2	A'	2623	2623	10.62	150.08	0.23	0.38
3	A'	1623	1623	12.38	4.05	0.69	0.82
4	A'	1031	1031	7.14	7.86	0.33	0.49
5	A'	870	870	40.25	6.16	0.18	0.31
6	A'	633	633	73.16	8.69	0.25	0.41
7	A"	3597	3597	24.86	48.62	0.75	0.86
8	A"	1124	1124	0.77	0.20	0.75	0.86
9	A"	423	423	42.92	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.015	1.113	0.000
S2	0.015	-0.620	0.000
H3	-1.323	-0.788	0.000
H4	0.487	1.459	0.825
H5	0.487	1.459	-0.825

	N1	S2	H3	H4	H5
N1		1.7337	2.3255	1.0110	1.0110
S2	1.7337		1.3489	2.2862	2.2862
H3	2.3255	1.3489		3.0012	3.0012
H4	1.0110	2.2862	3.0012		1.6496
H5	1.0110	2.2862	3.0012	1.6496

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.159		S2	N1	H4	109.998
S2	N1	H5	109.998		H4	N1	H5	109.335

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B3LYP/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	-0.422
2	S	-0.149
3	H	0.201
4	H	0.185
5	H	0.185

	x	y	z	Total
	0.522	0.889	0.000	1.030
CHELPG
AIM
ESP

	x	y	z
x	4.721	0.274	0.000
y	0.274	5.906	0.000
z	0.000	0.000	4.654

<r²>	35.701
(<r²>)^1/2	5.975

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B3LYP/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)