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	hartrees
Energy at 0K	-85.842103
Energy at 298.15K	-85.844352
HF Energy	-85.842103
Nuclear repulsion energy	24.677981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4046	3641	78.20
2	A	2694	2424	22.63
3	A	1267	1140	41.01
4	A	1048	943	6.14
5	A	774	696	23.57
6	A	398	358	179.25

Atom	x (Å)	y (Å)	z (Å)
S1	-0.610	-0.091	0.002
O2	1.131	0.047	-0.110
H3	-0.857	1.235	0.127
H4	1.567	-0.158	0.715

	S1	O2	H3	H4
S1		1.7500	1.3543	2.2922
O2	1.7500		2.3282	0.9556
H3	1.3543	2.3282		2.8574
H4	2.2922	0.9556	2.8574

Number	Element	Mulliken
1	S	0.273
2	O	-0.784
3	H	0.092
4	H	0.419

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

using model chemistry: HF/LANL2DZ

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
	-0.690	0.747	2.261	2.480
CHELPG
AIM
ESP

	x	y	z
x	3.919	-0.360	0.049
y	-0.360	2.466	0.059
z	0.049	0.059	0.874

<r²>	29.414
(<r²>)^1/2	5.423