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	hartrees
Energy at 0K	-474.245437
Energy at 298.15K	-474.247582
HF Energy	-474.245437
Nuclear repulsion energy	52.793047

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3447	3399	20.88
2	A	2373	2340	79.18
3	A	1171	1155	41.20
4	A	862	850	0.78
5	A	652	643	13.21
6	A	393	387	117.71

Atom	x (Å)	y (Å)	z (Å)
S1	-0.634	-0.093	-0.004
O2	1.192	0.057	-0.112
H3	-0.904	1.267	0.179
H4	1.516	-0.231	0.785

	S1	O2	H3	H4
S1		1.8363	1.3993	2.2944
O2	1.8363		2.4384	0.9964
H3	1.3993	2.4384		2.9102
H4	2.2944	0.9964	2.9102

Number	Element	Mulliken
1	S	0.164
2	O	-0.612
3	H	0.072
4	H	0.377

All results from a given calculation for HOSH (hydrogen thioperoxide)

using model chemistry: PBEPBE/6-31G

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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-0.334	0.627	1.953	2.079
CHELPG
AIM
ESP

	x	y	z
x	4.005	-0.357	0.120
y	-0.357	2.682	0.002
z	0.120	0.002	1.873

<r²>	35.354
(<r²>)^1/2	5.946