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	hartrees
Energy at 0K	-474.596355
Energy at 298.15K	-474.598626
HF Energy	-474.596355
Nuclear repulsion energy	55.937405

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3704	3651	51.76
2	A	2543	2507	32.47
3	A	1157	1140	34.37
4	A	976	962	1.00
5	A	710	700	45.90
6	A	466	460	91.96

Atom	x (Å)	y (Å)	z (Å)
S1	-0.593	-0.091	0.007
O2	1.114	0.027	-0.118
H3	-0.874	1.243	0.035
H4	1.447	-0.010	0.792

	S1	O2	H3	H4
S1		1.7155	1.3636	2.1869
O2	1.7155		2.3357	0.9695
H3	1.3636	2.3357		2.7442
H4	2.1869	0.9695	2.7442

Number	Element	Mulliken
1	S	0.059
2	O	-0.439
3	H	0.089
4	H	0.291

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

using model chemistry: B97D3/TZVP

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
	-0.201	0.850	1.671	1.885
CHELPG
AIM
ESP

	x	y	z
x	3.923	-0.239	0.062
y	-0.239	3.011	0.009
z	0.062	0.009	2.273

<r²>	32.568
(<r²>)^1/2	5.707