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	hartrees
Energy at 0K	-474.543406
Energy at 298.15K	-474.545684
HF Energy	-474.543406
Nuclear repulsion energy	55.602955

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3618	3591	30.95
2	A	2485	2466	54.82
3	A	1182	1173	38.17
4	A	952	945	2.42
5	A	695	689	36.60
6	A	495	491	81.71

Atom	x (Å)	y (Å)	z (Å)
S1	-0.594	-0.092	0.007
O2	1.122	0.030	-0.119
H3	-0.914	1.242	0.038
H4	1.444	-0.010	0.806

	S1	O2	H3	H4
S1		1.7245	1.3726	2.1908
O2	1.7245		2.3742	0.9806
H3	1.3726	2.3742		2.7784
H4	2.1908	0.9806	2.7784

Number	Element	Mulliken
1	S	0.163
2	O	-0.534
3	H	0.048
4	H	0.323

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
	-0.037	0.809	1.569	1.765
CHELPG
AIM
ESP

	x	y	z
x	3.662	-0.326	0.162
y	-0.326	2.745	0.000
z	0.162	0.000	2.252

<r²>	32.715
(<r²>)^1/2	5.720