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	hartrees
Energy at 0K	-474.440656
Energy at 298.15K	-474.442984
HF Energy	-474.440656
Nuclear repulsion energy	57.212238

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3837	3690	81.81
2	A	2639	2539	10.21
3	A	1206	1160	43.99
4	A	1019	980	2.27
5	A	793	762	61.35
6	A	479	461	75.98

Atom	x (Å)	y (Å)	z (Å)
S1	-0.577	-0.090	0.010
O2	1.083	0.023	-0.117
H3	-0.867	1.230	0.012
H4	1.439	0.027	0.775

	S1	O2	H3	H4
S1		1.6689	1.3518	2.1601
O2	1.6689		2.2972	0.9613
H3	1.3518	2.2972		2.7111
H4	2.1601	0.9613	2.7111

Number	Element	Mulliken
1	S	0.119
2	O	-0.458
3	H	0.142
4	H	0.197

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

using model chemistry: HSEh1PBE/aug-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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	0.127	0.784	1.391	1.601
CHELPG
AIM
ESP

	x	y	z
x	4.772	-0.158	0.073
y	-0.158	3.960	0.005
z	0.073	0.005	3.983

<r²>	31.706
(<r²>)^1/2	5.631