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	hartrees
Energy at 0K	-474.624880
Energy at 298.15K	-474.627147
HF Energy	-474.624880
Nuclear repulsion energy	56.189286

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3645	3645	52.90
2	A	2505	2505	23.38
3	A	1166	1166	36.86
4	A	973	973	0.63
5	A	704	704	49.78
6	A	468	468	71.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.589	-0.090	0.009
O2	1.106	0.022	-0.119
H3	-0.880	1.240	0.010
H4	1.453	0.028	0.791

	S1	O2	H3	H4
S1		1.7038	1.3623	2.1897
O2	1.7038		2.3336	0.9740
H3	1.3623	2.3336		2.7427
H4	2.1897	0.9740	2.7427

Number	Element	Mulliken
1	S	0.007
2	O	-0.314
3	H	0.105
4	H	0.202

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

using model chemistry: BLYP/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
	-0.006	0.751	1.456	1.638
CHELPG
AIM
ESP

	x	y	z
x	4.320	-0.197	0.083
y	-0.197	3.398	0.002
z	0.083	0.002	2.813

<r²>	32.446
(<r²>)^1/2	5.696