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	hartrees
Energy at 0K	-473.489654
Energy at 298.15K	-473.492052
HF Energy	-473.489654
Nuclear repulsion energy	57.769956

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4093	3677	99.69
2	A	2893	2600	40.02
3	A	1341	1205	61.95
4	A	1131	1017	10.12
5	A	870	782	64.20
6	A	521	468	116.94

Atom	x (Å)	y (Å)	z (Å)
S1	-0.573	-0.088	0.009
O2	1.073	0.024	-0.116
H3	-0.860	1.208	0.019
H4	1.446	0.017	0.757

	S1	O2	H3	H4
S1		1.6543	1.3281	2.1552
O2	1.6543		2.2710	0.9488
H3	1.3281	2.2710		2.6986
H4	2.1552	0.9488	2.6986

Number	Element	Mulliken
1	S	0.230
2	O	-0.780
3	H	0.079
4	H	0.471

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

using model chemistry: HF/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
	-0.164	0.924	1.702	1.943
CHELPG
AIM
ESP

	x	y	z
x	3.188	-0.309	0.133
y	-0.309	2.560	0.005
z	0.133	0.005	2.098

<r²>	31.269
(<r²>)^1/2	5.592