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	hartrees
Energy at 0K	-268.737593
Energy at 298.15K
HF Energy	-267.890063
Nuclear repulsion energy	195.285608

Atom	x (Å)	y (Å)	z (Å)
O1	-1.888	-0.191	-0.194
H2	-2.273	0.211	0.593
O3	-0.653	-0.698	0.325
C4	1.660	-0.759	0.028
H5	1.820	-0.738	1.105
H6	1.578	-1.795	-0.293
H7	2.522	-0.306	-0.459
C8	0.450	1.466	0.103
H9	0.611	1.527	1.179
H10	1.264	1.987	-0.400
H11	-0.482	1.970	-0.145
C12	0.400	0.009	-0.332
H13	0.227	-0.046	-1.411

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9636	1.4326	3.6003	3.9668	3.8208	4.4194	2.8807	3.3286	3.8367	2.5780	2.3005	2.4444
H2	0.9636		1.8769	4.0902	4.2325	4.4316	4.9360	3.0379	3.2236	4.0804	2.6162	2.8354	3.2140
O3	1.4326	1.8769		2.3328	2.5931	2.5616	3.2934	2.4391	2.6977	3.3778	2.7140	1.4280	2.0521
C4	3.6003	4.0902	2.3328		1.0891	1.0875	1.0883	2.5344	2.7664	2.8075	3.4734	1.5194	2.1519
H5	3.9668	4.2325	2.5931	1.0891		1.7686	1.7678	2.7824	2.5689	3.1625	3.7673	2.1542	3.0566
H6	3.8208	4.4316	2.5616	1.0875	1.7686		1.7706	3.4737	3.7600	3.7969	4.2940	2.1552	2.4769
H7	4.4194	4.9360	3.2934	1.0883	1.7678	1.7706		2.7842	3.1139	2.6166	3.7818	2.1493	2.4977
C8	2.8807	3.0379	2.4391	2.5344	2.7824	3.4737	2.7842		1.0897	1.0894	1.0874	1.5217	2.1506
H9	3.3286	3.2236	2.6977	2.7664	2.5689	3.7600	3.1139	1.0897		1.7692	1.7725	2.1524	3.0536
H10	3.8367	4.0804	3.3778	2.8075	3.1625	3.7969	2.6166	1.0894	1.7692		1.7645	2.1599	2.4957
H11	2.5780	2.6162	2.7140	3.4734	3.7673	4.2940	3.7818	1.0874	1.7725	1.7645		2.1579	2.4831
C12	2.3005	2.8354	1.4280	1.5194	2.1542	2.1552	2.1493	1.5217	2.1524	2.1599	2.1579		1.0932
H13	2.4444	3.2140	2.0521	2.1519	3.0566	2.4769	2.4977	2.1506	3.0536	2.4957	2.4831	1.0932

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.066	H2	O1	O3	101.318
O3	C12	C4	104.606	O3	C12	C8	111.522
O3	C12	H13	108.231	C4	C12	C8	112.900
C4	C12	H13	109.832	H5	C4	H6	108.698
H5	C4	H7	108.562	H5	C4	C12	110.260
H6	C4	H7	108.925	H6	C4	C12	110.437
H7	C4	C12	109.915	C8	C12	H13	109.566
H9	C8	H10	108.555	H9	C8	H11	109.006
H9	C8	C12	109.914	H10	C8	H11	108.300
H10	C8	C12	110.528	H11	C8	C12	110.487

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)

using model chemistry: MP3/6-31+G**

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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All results from a given calculation for C3H8O2 (Hydroperoxide, 1-methylethyl)

using model chemistry: MP3/6-31+G**

States and conformations

All results from a given calculation for C₃H₈O₂ (Hydroperoxide, 1-methylethyl)