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	hartrees
Energy at 0K	-474.611162
Energy at 298.15K	-474.613494
HF Energy	-474.611162
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3871	3703	80.73
2	A	2674	2558	10.56
3	A	1215	1163	45.79
4	A	1040	995	2.65
5	A	802	767	63.70
6	A	474	454	77.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.576	-0.090	0.010
O2	1.080	0.022	-0.117
H3	-0.864	1.227	0.009
H4	1.440	0.031	0.772

	S1	O2	H3	H4
S1		1.6652	1.3480	2.1588
O2	1.6652		2.2914	0.9594
H3	1.3480	2.2914		2.7063
H4	2.1588	0.9594	2.7063

Number	Element	Mulliken
1	S	0.073
2	O	-0.462
3	H	0.192
4	H	0.197

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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
	0.113	0.809	1.394	1.616
CHELPG
AIM
ESP

	x	y	z
x	4.736	-0.147	0.069
y	-0.147	3.950	0.005
z	0.069	0.005	4.002

<r²>	31.572
(<r²>)^1/2	5.619