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	hartrees
Energy at 0K	-474.512214
Energy at 298.15K	-474.514373
HF Energy	-474.512214
Nuclear repulsion energy	53.241157

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3577	3441	25.47
2	A	2457	2363	69.16
3	A	1200	1154	39.98
4	A	898	863	1.65
5	A	673	648	12.58
6	A	384	370	131.49

Atom	x (Å)	y (Å)	z (Å)
S1	-0.630	-0.092	-0.004
O2	1.181	0.057	-0.111
H3	-0.886	1.257	0.178
H4	1.527	-0.235	0.764

	S1	O2	H3	H4
S1		1.8207	1.3859	2.2946
O2	1.8207		2.4079	0.9848
H3	1.3859	2.4079		2.8973
H4	2.2946	0.9848	2.8973

Number	Element	Mulliken
1	S	0.206
2	O	-0.648
3	H	0.061
4	H	0.381

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

using model chemistry: B3LYP/6-31G

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
	-0.440	0.575	1.985	2.113
CHELPG
AIM
ESP

	x	y	z
x	3.998	-0.345	0.125
y	-0.345	2.632	0.005
z	0.125	0.005	1.809

<r²>	34.979
(<r²>)^1/2	5.914