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	hartrees
Energy at 0K	-474.438291
Energy at 298.15K	-474.440629
HF Energy	-474.438291
Nuclear repulsion energy	57.495491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3850	3850	80.20
2	A	2638	2638	14.64
3	A	1210	1210	42.63
4	A	1029	1029	2.50
5	A	800	800	63.26
6	A	491	491	79.52

Atom	x (Å)	y (Å)	z (Å)
S1	-0.574	-0.090	0.010
O2	1.076	0.021	-0.118
H3	-0.868	1.227	0.003
H4	1.436	0.041	0.773

	S1	O2	H3	H4
S1		1.6587	1.3492	2.1530
O2	1.6587		2.2912	0.9604
H3	1.3492	2.2912		2.7033
H4	2.1530	0.9604	2.7033

Number	Element	Mulliken
1	S	-0.002
2	O	-0.317
3	H	0.102
4	H	0.218

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

using model chemistry: HSEh1PBE/Def2TZVPP

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
	0.111	0.843	1.474	1.701
CHELPG
AIM
ESP

	x	y	z
x	4.056	-0.188	0.076
y	-0.188	3.283	0.001
z	0.076	0.001	2.727

<r²>	31.355
(<r²>)^1/2	5.600