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	hartrees
Energy at 0K	-474.580995
Energy at 298.15K	-474.583339
HF Energy	-474.580995
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3885	3716	79.22
2	A	2668	2552	23.51
3	A	1217	1164	37.58
4	A	1035	990	4.34
5	A	769	736	48.50
6	A	507	485	104.35

Atom	x (Å)	y (Å)	z (Å)
S1	-0.580	-0.090	0.008
O2	1.090	0.026	-0.117
H3	-0.876	1.228	0.025
H4	1.438	0.007	0.777

	S1	O2	H3	H4
S1		1.6784	1.3506	2.1617
O2	1.6784		2.3079	0.9597
H3	1.3506	2.3079		2.7219
H4	2.1617	0.9597	2.7219

Number	Element	Mulliken
1	S	0.154
2	O	-0.513
3	H	0.066
4	H	0.293

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

using model chemistry: wB97X-D/6-311G**

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
	-0.141	0.913	1.708	1.942
CHELPG
AIM
ESP

	x	y	z
x	3.502	-0.268	0.132
y	-0.268	2.809	0.012
z	0.132	0.012	2.155

<r²>	31.811
(<r²>)^1/2	5.640