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	hartrees
Energy at 0K	-472.083241
Energy at 298.15K	-472.085592
HF Energy	-472.083241
Nuclear repulsion energy	56.427798

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3477	3338	15.13
2	A	2616	2511	48.90
3	A	1252	1202	41.87
4	A	1009	969	5.15
5	A	764	734	30.20
6	A	531	510	103.45

Atom	x (Å)	y (Å)	z (Å)
S1	-0.583	-0.091	0.011
O2	1.097	0.025	-0.122
H3	-0.930	1.219	0.007
H4	1.473	0.040	0.799

	S1	O2	H3	H4
S1		1.6890	1.3556	2.2060
O2	1.6890		2.3556	0.9954
H3	1.3556	2.3556		2.7915
H4	2.2060	0.9954	2.7915

Number	Element	Mulliken
1	S	0.089
2	O	-0.573
3	H	0.107
4	H	0.378

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

using model chemistry: HSEh1PBE/3-21G*

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
	0.074	0.959	1.795	2.037
CHELPG
AIM
ESP

	x	y	z
x	3.285	-0.375	0.245
y	-0.375	2.398	-0.005
z	0.245	-0.005	1.817

<r²>	32.052
(<r²>)^1/2	5.661