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	hartrees
Energy at 0K	-26.758018
Energy at 298.15K	-26.760406
HF Energy	-26.758018
Nuclear repulsion energy	20.229388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4120	3722	86.19
2	A	2832	2558	25.94
3	A	1316	1189	63.22
4	A	1120	1012	7.71
5	A	864	780	70.06
6	A	507	458	120.53

Atom	x (Å)	y (Å)	z (Å)
S1	-0.576	-0.089	0.010
O2	1.078	0.022	-0.116
H3	-0.858	1.221	0.012
H4	1.450	0.026	0.757

	S1	O2	H3	H4
S1		1.6629	1.3402	2.1628
O2	1.6629		2.2809	0.9483
H3	1.3402	2.2809		2.7038
H4	2.1628	0.9483	2.7038

Number	Element	Mulliken
1	S	0.102
2	O	-0.683
3	H	0.115
4	H	0.466

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

using model chemistry: HF/CEP-121G*

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
	-0.169	0.985	1.710	1.980
CHELPG
AIM
ESP

	x	y	z
x	3.485	-0.263	0.103
y	-0.263	2.808	0.004
z	0.103	0.004	2.468

<r²>	25.284
(<r²>)^1/2	5.028