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	hartrees
Energy at 0K	-473.505423
Energy at 298.15K	-473.507796
HF Energy	-473.505423
Nuclear repulsion energy	57.767655

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4164	3765	121.94
2	A	2870	2595	20.96
3	A	1285	1162	63.17
4	A	1125	1017	9.30
5	A	862	780	77.96
6	A	490	443	123.26

Atom	x (Å)	y (Å)	z (Å)
S1	-0.574	-0.088	0.009
O2	1.072	0.025	-0.115
H3	-0.852	1.212	0.028
H4	1.462	0.002	0.746

	S1	O2	H3	H4
S1		1.6542	1.3296	2.1667
O2	1.6542		2.2647	0.9449
H3	1.3296	2.2647		2.7075
H4	2.1667	0.9449	2.7075

Number	Element	Mulliken
1	S	0.205
2	O	-0.631
3	H	0.043
4	H	0.384

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

using model chemistry: HF/6-31+G**

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
	-0.202	0.954	1.708	1.967
CHELPG
AIM
ESP

	x	y	z
x	3.630	-0.236	0.061
y	-0.236	2.847	0.005
z	0.061	0.005	2.814

<r²>	31.467
(<r²>)^1/2	5.610