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	hartrees
Energy at 0K	-473.521260
Energy at 298.15K	-473.523626
HF Energy	-473.521260
Nuclear repulsion energy	57.330415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4126	3746	113.65
2	A	2824	2564	18.64
3	A	1289	1171	48.70
4	A	1103	1002	5.43
5	A	851	773	52.69
6	A	483	439	98.19

Atom	x (Å)	y (Å)	z (Å)
S1	-0.578	-0.089	0.010
O2	1.083	0.019	-0.116
H3	-0.859	1.224	-0.001
H4	1.442	0.045	0.761

	S1	O2	H3	H4
S1		1.6688	1.3427	2.1591
O2	1.6688		2.2880	0.9475
H3	1.3427	2.2880		2.6956
H4	2.1591	0.9475	2.6956

Number	Element	Mulliken
1	S	0.174
2	O	-0.437
3	H	0.071
4	H	0.193

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

using model chemistry: HF/cc-pVDZ

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
	-0.292	0.972	1.629	1.920
CHELPG
AIM
ESP

	x	y	z
x	3.356	-0.281	0.126
y	-0.281	2.665	-0.007
z	0.126	-0.007	1.870

<r²>	31.449
(<r²>)^1/2	5.608