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	hartrees
Energy at 0K	-474.663674
Energy at 298.15K	-474.665986
HF Energy	-474.663674
Nuclear repulsion energy	56.968709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3758	3758	66.91
2	A	2611	2611	13.61
3	A	1195	1195	40.75
4	A	1013	1013	1.62
5	A	762	762	57.98
6	A	478	478	72.38

Atom	x (Å)	y (Å)	z (Å)
S1	-0.580	-0.090	0.009
O2	1.089	0.023	-0.118
H3	-0.867	1.230	0.014
H4	1.441	0.023	0.781

	S1	O2	H3	H4
S1		1.6776	1.3506	2.1669
O2	1.6776		2.3018	0.9660
H3	1.3506	2.3018		2.7152
H4	2.1669	0.9660	2.7152

Number	Element	Mulliken
1	S	0.105
2	O	-0.564
3	H	0.158
4	H	0.300

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

using model chemistry: TPSSh/aug-cc-pVQZ

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
	0.142	0.757	1.373	1.574
CHELPG
AIM
ESP

	x	y	z
x	4.890	-0.157	0.075
y	-0.157	4.026	0.005
z	0.075	0.005	4.069

<r²>	31.863
(<r²>)^1/2	5.645