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	hartrees
Energy at 0K	-474.330108
Energy at 298.15K	-474.332385
HF Energy	-474.330108
Nuclear repulsion energy	55.730280

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3616	3595	48.95
2	A	2490	2475	33.41
3	A	1149	1143	32.84
4	A	948	943	0.41
5	A	726	721	35.26
6	A	474	471	71.39

Atom	x (Å)	y (Å)	z (Å)
S1	-0.592	-0.092	0.007
O2	1.118	0.027	-0.119
H3	-0.896	1.254	0.024
H4	1.425	0.008	0.813

	S1	O2	H3	H4
S1		1.7190	1.3804	2.1739
O2	1.7190		2.3627	0.9811
H3	1.3804	2.3627		2.7493
H4	2.1739	0.9811	2.7493

Number	Element	Mulliken
1	S	0.060
2	O	-0.324
3	H	0.083
4	H	0.181

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

using model chemistry: PBEPBEultrafine/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
	-0.059	0.811	1.526	1.729
CHELPG
AIM
ESP

	x	y	z
x	3.651	-0.326	0.141
y	-0.326	2.882	-0.001
z	0.141	-0.001	2.019

<r²>	32.445
(<r²>)^1/2	5.696