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	hartrees
Energy at 0K	-474.361602
Energy at 298.15K	-474.363922
HF Energy	-474.361602
Nuclear repulsion energy	56.558391

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3806	3660	73.41
2	A	2633	2532	22.08
3	A	1198	1152	37.16
4	A	1000	962	1.64
5	A	783	753	40.42
6	A	481	463	81.52

Atom	x (Å)	y (Å)	z (Å)
S1	-0.584	-0.091	0.008
O2	1.099	0.024	-0.118
H3	-0.878	1.241	0.017
H4	1.424	0.018	0.794

	S1	O2	H3	H4
S1		1.6916	1.3640	2.1589
O2	1.6916		2.3252	0.9680
H3	1.3640	2.3252		2.7200
H4	2.1589	0.9680	2.7200

Number	Element	Mulliken
1	S	0.079
2	O	-0.357
3	H	0.090
4	H	0.188

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

using model chemistry: PBE1PBE/cc-pVDZ

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
	-0.106	0.884	1.570	1.805
CHELPG
AIM
ESP

	x	y	z
x	3.495	-0.298	0.130
y	-0.298	2.789	-0.003
z	0.130	-0.003	1.963

<r²>	31.828
(<r²>)^1/2	5.642