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	hartrees
Energy at 0K	-474.598616
Energy at 298.15K	-474.600878
HF Energy	-474.598616
Nuclear repulsion energy	55.458102

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3639	3625	49.91
2	A	2481	2471	37.77
3	A	1161	1156	31.11
4	A	950	947	1.80
5	A	663	661	34.62
6	A	489	487	89.70

Atom	x (Å)	y (Å)	z (Å)
S1	-0.597	-0.092	0.007
O2	1.126	0.029	-0.118
H3	-0.904	1.244	0.034
H4	1.451	-0.007	0.801

	S1	O2	H3	H4
S1		1.7316	1.3712	2.1981
O2	1.7316		2.3709	0.9757
H3	1.3712	2.3709		2.7746
H4	2.1981	0.9757	2.7746

Number	Element	Mulliken
1	S	0.138
2	O	-0.477
3	H	0.061
4	H	0.277

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

using model chemistry: BLYP/6-311G**

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
	-0.149	0.816	1.668	1.863
CHELPG
AIM
ESP

	x	y	z
x	3.835	-0.279	0.145
y	-0.279	2.992	0.018
z	0.145	0.018	2.266

<r²>	33.158
(<r²>)^1/2	5.758