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	hartrees
Energy at 0K	-474.577232
Energy at 298.15K	-474.579554
HF Energy	-474.577232
Nuclear repulsion energy	56.476205

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3633	48.64
2	A	2601	2499	42.90
3	A	1218	1170	43.27
4	A	1002	962	3.35
5	A	752	722	44.02
6	A	503	483	92.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.585	-0.091	0.007
O2	1.101	0.030	-0.118
H3	-0.894	1.230	0.037
H4	1.441	-0.009	0.789

	S1	O2	H3	H4
S1		1.6948	1.3571	2.1728
O2	1.6948		2.3339	0.9689
H3	1.3571	2.3339		2.7483
H4	2.1728	0.9689	2.7483

Number	Element	Mulliken
1	S	0.186
2	O	-0.574
3	H	0.050
4	H	0.338

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

using model chemistry: B3LYPultrafine/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
	-0.057	0.839	1.612	1.818
CHELPG
AIM
ESP

	x	y	z
x	3.488	-0.313	0.152
y	-0.313	2.682	0.002
z	0.152	0.002	2.205

<r²>	32.035
(<r²>)^1/2	5.660