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	hartrees
Energy at 0K	-474.651044
Energy at 298.15K	-474.653367
HF Energy	-474.651044
Nuclear repulsion energy	57.064838

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3765	3765	62.74
2	A	2613	2613	18.35
3	A	1200	1200	39.05
4	A	1015	1015	1.74
5	A	768	768	56.86
6	A	490	490	75.57

Atom	x (Å)	y (Å)	z (Å)
S1	-0.579	-0.090	0.010
O2	1.087	0.022	-0.118
H3	-0.869	1.229	0.007
H4	1.438	0.033	0.782

	S1	O2	H3	H4
S1		1.6740	1.3501	2.1630
O2	1.6740		2.3014	0.9661
H3	1.3501	2.3014		2.7116
H4	2.1630	0.9661	2.7116

Number	Element	Mulliken
1	S	0.015
2	O	-0.319
3	H	0.081
4	H	0.224

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

using model chemistry: TPSSh/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
	0.105	0.815	1.461	1.677
CHELPG
AIM
ESP

	x	y	z
x	4.157	-0.186	0.081
y	-0.186	3.298	0.002
z	0.081	0.002	2.750

<r²>	31.646
(<r²>)^1/2	5.626