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	hartrees
Energy at 0K	-454.776401
Energy at 298.15K
HF Energy	-454.776401
Nuclear repulsion energy	57.930965

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'	3558	3558	6.94	125.43	0.08	0.14
2	A'	2663	2663	9.64	148.02	0.23	0.37
3	A'	1629	1629	12.96	3.98	0.68	0.81
4	A'	1044	1044	7.34	7.77	0.32	0.49
5	A'	879	879	31.03	6.93	0.20	0.33
6	A'	648	648	90.47	5.64	0.26	0.42
7	A"	3651	3651	28.61	46.49	0.75	0.86
8	A"	1132	1132	0.83	0.21	0.75	0.86
9	A"	439	439	43.45	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
N1	0.016	1.101	0.000
S2	0.016	-0.614	0.000
H3	-1.320	-0.786	0.000
H4	0.479	1.451	0.824
H5	0.479	1.451	-0.824

	N1	S2	H3	H4	H5
N1		1.7146	2.3119	1.0086	1.0086
S2	1.7146		1.3467	2.2714	2.2714
H3	2.3119	1.3467		2.9873	2.9873
H4	1.0086	2.2714	2.9873		1.6487
H5	1.0086	2.2714	2.9873	1.6487

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	S2	H3	97.358		S2	N1	H4	110.338
S2	N1	H5	110.338		H4	N1	H5	109.629

All results from a given calculation for NH₂SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/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	-0.418
2	S	-0.279
3	H	0.292
4	H	0.202
5	H	0.202

	x	y	z	Total
	0.486	0.968	0.000	1.083
CHELPG
AIM
ESP

	x	y	z
x	4.602	0.275	0.000
y	0.275	5.724	0.000
z	0.000	0.000	4.530

<r²>	35.147
(<r²>)^1/2	5.929

All results from a given calculation for NH2SH (Thiohydroxylamine)

using model chemistry: mPW1PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for NH₂SH (Thiohydroxylamine)