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	hartrees
Energy at 0K	-474.293858
Energy at 298.15K	-474.296045
HF Energy	-474.293858
Nuclear repulsion energy	53.686495

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3640	3482	35.01
2	A	2506	2397	61.99
3	A	1216	1163	41.40
4	A	915	876	2.55
5	A	702	671	13.90
6	A	393	376	141.42

Atom	x (Å)	y (Å)	z (Å)
S1	-0.625	-0.092	-0.003
O2	1.169	0.057	-0.110
H3	-0.880	1.253	0.178
H4	1.522	-0.235	0.757

	S1	O2	H3	H4
S1		1.8029	1.3809	2.2814
O2	1.8029		2.3893	0.9804
H3	1.3809	2.3893		2.8836
H4	2.2814	0.9804	2.8836

Number	Element	Mulliken
1	S	0.204
2	O	-0.675
3	H	0.074
4	H	0.397

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

using model chemistry: HSEh1PBE/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
	-0.406	0.616	2.021	2.151
CHELPG
AIM
ESP

	x	y	z
x	3.901	-0.338	0.110
y	-0.338	2.619	0.010
z	0.110	0.010	1.801

<r²>	34.575
(<r²>)^1/2	5.880