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	hartrees
Energy at 0K	-266.934887
Energy at 298.15K	-266.944177
HF Energy	-266.406693
Nuclear repulsion energy	191.122116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3422	3255	5.17
2	A	3197	3041	10.54
3	A	3180	3025	18.29
4	A	3174	3019	36.97
5	A	3166	3012	4.31
6	A	3113	2961	15.33
7	A	3096	2945	10.61
8	A	3094	2943	8.24
9	A	1618	1539	9.63
10	A	1598	1520	0.90
11	A	1593	1515	4.91
12	A	1584	1507	2.58
13	A	1491	1419	9.43
14	A	1472	1401	11.87
15	A	1448	1378	12.18
16	A	1393	1325	9.81
17	A	1295	1232	56.41
18	A	1256	1194	22.89
19	A	1186	1128	20.91
20	A	1172	1115	11.58
21	A	1011	961	1.67
22	A	980	933	1.61
23	A	962	915	1.92
24	A	896	852	1.67
25	A	810	771	2.52
26	A	479	455	7.67
27	A	449	427	5.20
28	A	353	336	3.06
29	A	283	269	4.49
30	A	265	252	0.87
31	A	226	215	0.99
32	A	182	173	128.26
33	A	136	129	20.89

Atom	x (Å)	y (Å)	z (Å)
O1	-1.932	-0.142	-0.225
H2	-2.441	-0.163	0.637
O3	-0.631	-0.756	0.346
C4	1.720	-0.730	0.011
H5	1.857	-0.713	1.097
H6	1.654	-1.769	-0.323
H7	2.580	-0.249	-0.466
C8	0.415	1.478	0.134
H9	0.618	1.502	1.210
H10	1.175	2.068	-0.388
H11	-0.573	1.901	-0.056
C12	0.430	0.024	-0.353
H13	0.238	-0.026	-1.429

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0011	1.5477	3.7063	4.0533	3.9390	4.5196	2.8750	3.3564	3.8168	2.4599	2.3713	2.4844
H2	1.0011		1.9270	4.2458	4.3576	4.5024	5.1414	3.3326	3.5298	4.3711	2.8689	3.0426	3.3859
O3	1.5477	1.9270		2.3746	2.5991	2.5874	3.3504	2.4763	2.7209	3.4317	2.6879	1.4904	2.1068
C4	3.7063	4.2458	2.3746		1.0944	1.0934	1.0946	2.5677	2.7623	2.8784	3.4905	1.5374	2.1829
H5	4.0533	4.3576	2.5991	1.0944		1.7811	1.7828	2.7939	2.5398	3.2254	3.7505	2.1630	3.0777
H6	3.9390	4.5024	2.5874	1.0934	1.7811		1.7854	3.5055	3.7575	3.8674	4.3011	2.1708	2.5034
H7	4.5196	5.1414	3.3504	1.0946	1.7828	1.7854		2.8335	3.1177	2.7108	3.8381	2.1700	2.5421
C8	2.8750	3.3326	2.4763	2.5677	2.7939	3.5055	2.8335		1.0951	1.0945	1.0916	1.5340	2.1765
H9	3.3564	3.5298	2.7209	2.7623	2.5398	3.7575	3.1177	1.0951		1.7847	1.7838	2.1589	3.0727
H10	3.8168	4.3711	3.4317	2.8784	3.2254	3.8674	2.7108	1.0945	1.7847		1.7872	2.1763	2.5191
H11	2.4599	2.8689	2.6879	3.4905	3.7505	4.3011	3.8381	1.0916	1.7838	1.7872		2.1491	2.5009
C12	2.3713	3.0426	1.4904	1.5374	2.1630	2.1708	2.1700	1.5340	2.1589	2.1763	2.1491		1.0946
H13	2.4844	3.3859	2.1068	2.1829	3.0777	2.5034	2.5421	2.1765	3.0727	2.5191	2.5009	1.0946

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	102.603	H2	O1	O3	95.852
O3	C12	C4	103.297	O3	C12	C8	109.914
O3	C12	H13	108.203	C4	C12	C8	113.445
C4	C12	H13	110.952	H5	C4	H6	109.000
H5	C4	H7	109.055	H5	C4	C12	109.394
H6	C4	H7	109.371	H6	C4	C12	110.066
H7	C4	C12	109.932	C8	C12	H13	110.675
H9	C8	H10	109.194	H9	C8	H11	109.321
H9	C8	C12	109.263	H10	C8	H11	109.676
H10	C8	C12	110.669	H11	C8	C12	108.696

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

using model chemistry: MP2/3-21G*

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

using model chemistry: MP2/3-21G*

States and conformations

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