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	hartrees
Energy at 0K	-474.535365
Energy at 298.15K	-474.537644
HF Energy	-474.535365
Nuclear repulsion energy	55.562911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3522	28.61
2	A	2477	2457	68.41
3	A	1201	1191	38.11
4	A	953	945	2.47
5	A	695	689	36.35
6	A	499	495	83.60

Atom	x (Å)	y (Å)	z (Å)
S1	-0.594	-0.092	0.007
O2	1.121	0.031	-0.119
H3	-0.915	1.244	0.038
H4	1.448	-0.011	0.808

	S1	O2	H3	H4
S1		1.7246	1.3750	2.1956
O2	1.7246		2.3759	0.9841
H3	1.3750	2.3759		2.7843
H4	2.1956	0.9841	2.7843

Number	Element	Mulliken
1	S	0.129
2	O	-0.609
3	H	0.078
4	H	0.402

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

using model chemistry: BLYP/6-31G*

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
	-0.029	0.813	1.597	1.792
CHELPG
AIM
ESP

	x	y	z
x	3.639	-0.329	0.159
y	-0.329	2.726	0.000
z	0.159	0.000	2.225

<r²>	32.761
(<r²>)^1/2	5.724