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	hartrees
Energy at 0K	-472.059114
Energy at 298.15K	-472.061468
HF Energy	-472.059114
Nuclear repulsion energy	56.462950

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3483	3343	15.78
2	A	2623	2518	47.89
3	A	1252	1202	42.09
4	A	1011	970	5.14
5	A	769	738	30.60
6	A	533	511	103.96

Atom	x (Å)	y (Å)	z (Å)
S1	-0.582	-0.091	0.011
O2	1.096	0.025	-0.122
H3	-0.929	1.219	0.007
H4	1.473	0.040	0.799

	S1	O2	H3	H4
S1		1.6877	1.3552	2.2050
O2	1.6877		2.3539	0.9955
H3	1.3552	2.3539		2.7901
H4	2.2050	0.9955	2.7901

Number	Element	Mulliken
1	S	0.090
2	O	-0.576
3	H	0.108
4	H	0.379

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

using model chemistry: PBE1PBE/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
	0.075	0.962	1.798	2.041
CHELPG
AIM
ESP

	x	y	z
x	3.276	-0.375	0.243
y	-0.375	2.398	-0.005
z	0.243	-0.005	1.817

<r²>	32.028
(<r²>)^1/2	5.659