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	hartrees
Energy at 0K	-473.585349
Energy at 298.15K	-473.587741
HF Energy	-473.585349
Nuclear repulsion energy	58.409456

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4147	3767	117.52
2	A	2817	2559	11.95
3	A	1298	1179	62.00
4	A	1131	1027	6.28
5	A	884	803	81.87
6	A	499	453	91.95

Atom	x (Å)	y (Å)	z (Å)
S1	-0.565	-0.088	0.012
O2	1.058	0.019	-0.115
H3	-0.862	1.208	-0.008
H4	1.445	0.058	0.741

	S1	O2	H3	H4
S1		1.6312	1.3306	2.1438
O2	1.6312		2.2612	0.9402
H3	1.3306	2.2612		2.6850
H4	2.1438	0.9402	2.6850

Number	Element	Mulliken
1	S	0.186
2	O	-0.476
3	H	0.030
4	H	0.259

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

using model chemistry: HF/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
	0.105	0.916	1.458	1.725
CHELPG
AIM
ESP

	x	y	z
x	4.015	-0.156	0.086
y	-0.156	3.347	0.003
z	0.086	0.003	3.075

<r²>	30.874
(<r²>)^1/2	5.556