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	hartrees
Energy at 0K	-454.725701
Energy at 298.15K
HF Energy	-454.725701
Nuclear repulsion energy	56.524977

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'	3402	3402	2.54	133.61	0.08	0.14
2	A'	2574	2574	13.56	150.42	0.23	0.37
3	A'	1572	1572	11.32	4.29	0.69	0.82
4	A'	1000	1000	10.79	9.16	0.27	0.43
5	A'	884	884	40.59	3.81	0.23	0.37
6	A'	626	626	34.76	12.09	0.21	0.35
7	A"	3499	3499	12.33	50.57	0.75	0.86
8	A"	1104	1104	0.34	0.25	0.75	0.86
9	A"	382	382	45.51	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.012	1.140	0.000
S2	0.012	-0.632	0.000
H3	-1.345	-0.774	0.000
H4	0.536	1.449	0.822
H5	0.536	1.449	-0.822

	N1	S2	H3	H4	H5
N1		1.7718	2.3460	1.0224	1.0224
S2	1.7718		1.3642	2.2972	2.2972
H3	2.3460	1.3642		3.0249	3.0249
H4	1.0224	2.2972	3.0249		1.6445
H5	1.0224	2.2972	3.0249	1.6445

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	95.977		S2	N1	H4	107.549
S2	N1	H5	107.549		H4	N1	H5	107.071

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: B97D3/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	-0.366
2	S	0.103
3	H	0.119
4	H	0.072
5	H	0.072

	x	y	z	Total
	0.567	0.811	0.000	0.990
CHELPG
AIM
ESP

	x	y	z
x	4.919	0.281	0.000
y	0.281	6.172	0.000
z	0.000	0.000	4.820

<r²>	36.411
(<r²>)^1/2	6.034

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)