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	hartrees
Energy at 0K	-26.687143
Energy at 298.15K	-26.689392
HF Energy	-26.687143
Nuclear repulsion energy	19.349430

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4009	3658	65.64
2	A	2685	2450	23.25
3	A	1262	1152	37.10
4	A	1019	930	6.28
5	A	771	703	29.40
6	A	392	357	181.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.615	-0.091	0.001
O2	1.143	0.048	-0.109
H3	-0.854	1.249	0.136
H4	1.558	-0.175	0.722

	S1	O2	H3	H4
S1		1.7672	1.3680	2.2915
O2	1.7672		2.3430	0.9555
H3	1.3680	2.3430		2.8616
H4	2.2915	0.9555	2.8616

Number	Element	Mulliken
1	S	0.287
2	O	-0.755
3	H	0.071
4	H	0.397

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
	-0.701	0.745	2.106	2.342
CHELPG
AIM
ESP

	x	y	z
x	4.186	-0.309	0.077
y	-0.309	2.708	0.009
z	0.077	0.009	2.007

<r²>	27.016
(<r²>)^1/2	5.198