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	hartrees
Energy at 0K	-454.566116
Energy at 298.15K
HF Energy	-454.566116
Nuclear repulsion energy	57.929060

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'	3552	3552	7.29	126.76	0.08	0.14
2	A'	2659	2659	9.31	149.46	0.23	0.37
3	A'	1623	1623	13.09	4.03	0.68	0.81
4	A'	1042	1042	7.38	7.91	0.31	0.48
5	A'	880	880	30.07	7.00	0.20	0.33
6	A'	649	649	91.32	5.29	0.27	0.42
7	A"	3645	3645	29.43	46.62	0.75	0.86
8	A"	1130	1130	0.83	0.21	0.75	0.86
9	A"	439	439	43.61	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.100	0.000
S2	0.016	-0.614	0.000
H3	-1.322	-0.786	0.000
H4	0.481	1.451	0.825
H5	0.481	1.451	-0.825

	N1	S2	H3	H4	H5
N1		1.7139	2.3121	1.0099	1.0099
S2	1.7139		1.3483	2.2711	2.2711
H3	2.3121	1.3483		2.9885	2.9885
H4	1.0099	2.2711	2.9885		1.6503
H5	1.0099	2.2711	2.9885	1.6503

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.340		S2	N1	H4	110.295
S2	N1	H5	110.295		H4	N1	H5	109.585

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/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	-0.423
2	S	-0.196
3	H	0.235
4	H	0.192
5	H	0.192

	x	y	z	Total
	0.484	0.978	0.000	1.091
CHELPG
AIM
ESP

	x	y	z
x	4.627	0.278	0.000
y	0.278	5.744	0.000
z	0.000	0.000	4.547

<r²>	35.171
(<r²>)^1/2	5.930

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: PBE1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)