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	hartrees
Energy at 0K	-474.413078
Energy at 298.15K	-474.415422
HF Energy	-474.413078
Nuclear repulsion energy	57.303723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3700	77.96
2	A	2637	2534	15.53
3	A	1217	1170	42.77
4	A	1022	982	2.28
5	A	801	770	55.98
6	A	493	474	77.85

Atom	x (Å)	y (Å)	z (Å)
S1	-0.576	-0.090	0.010
O2	1.081	0.022	-0.118
H3	-0.869	1.230	0.007
H4	1.430	0.034	0.778

	S1	O2	H3	H4
S1		1.6657	1.3526	2.1515
O2	1.6657		2.2974	0.9610
H3	1.3526	2.2974		2.7039
H4	2.1515	0.9610	2.7039

Number	Element	Mulliken
1	S	0.025
2	O	-0.343
3	H	0.095
4	H	0.223

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

using model chemistry: PBE1PBE/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
	0.106	0.838	1.455	1.683
CHELPG
AIM
ESP

	x	y	z
x	3.982	-0.205	0.100
y	-0.205	3.263	0.001
z	0.100	0.001	2.736

<r²>	31.440
(<r²>)^1/2	5.607