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	hartrees
Energy at 0K	-52.836089
Energy at 298.15K	-52.845078
HF Energy	-52.303409
Nuclear repulsion energy	109.800415

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3465	16.97
2	A	3106	3031	26.16
3	A	3096	3022	35.22
4	A	3084	3010	54.63
5	A	3073	2999	15.31
6	A	3019	2947	20.97
7	A	2977	2905	24.12
8	A	2972	2901	21.29
9	A	1534	1497	13.52
10	A	1522	1486	3.92
11	A	1514	1477	0.74
12	A	1506	1470	3.49
13	A	1453	1418	11.93
14	A	1437	1402	14.26
15	A	1397	1364	12.81
16	A	1355	1322	6.35
17	A	1267	1236	62.60
18	A	1225	1195	18.29
19	A	1161	1133	22.64
20	A	1138	1111	9.49
21	A	966	943	0.29
22	A	950	927	0.64
23	A	915	893	9.59
24	A	829	809	1.13
25	A	766	747	7.05
26	A	463	452	8.12
27	A	440	429	10.90
28	A	340	331	1.02
29	A	265	259	5.75
30	A	228	222	1.80
31	A	180	175	7.19
32	A	151	147	148.21
33	A	113	110	22.50

Atom	x (Å)	y (Å)	z (Å)
O1	-1.976	-0.029	-0.154
H2	-2.594	-0.772	0.071
O3	-0.664	-0.707	0.366
C4	1.695	-0.820	-0.005
H5	1.860	-0.826	1.085
H6	1.578	-1.856	-0.359
H7	2.578	-0.375	-0.495
C8	0.514	1.494	0.134
H9	0.727	1.518	1.216
H10	1.319	2.026	-0.402
H11	-0.439	2.009	-0.054
C12	0.439	0.024	-0.350
H13	0.206	-0.026	-1.429

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9917	1.5658	3.7586	4.1091	4.0017	4.5803	2.9328	3.4022	3.8917	2.5546	2.4236	2.5272
H2	0.9917		1.9531	4.2897	4.5677	4.3317	5.2178	3.8461	4.1928	4.8335	3.5200	3.1632	3.2621
O3	1.5658	1.9531		2.3910	2.6269	2.6217	3.3711	2.5066	2.7579	3.4632	2.7574	1.5046	2.1075
C4	3.7586	4.2897	2.3910		1.1023	1.1009	1.1034	2.6011	2.8095	2.8980	3.5439	1.5521	2.2076
H5	4.1091	4.5677	2.6269	1.1023		1.7952	1.7927	2.8451	2.6066	3.2615	3.8234	2.1909	3.1130
H6	4.0017	4.3317	2.6217	1.1009	1.7952		1.7924	3.5488	3.8191	3.8910	4.3703	2.1981	2.5253
H7	4.5803	5.2178	3.3711	1.1034	1.7927	1.7924		2.8542	3.1520	2.7125	3.8704	2.1810	2.5733
C8	2.9328	3.8461	2.5066	2.6011	2.8451	3.5488	2.8542		1.1028	1.1045	1.0997	1.5492	2.2010
H9	3.4022	4.1928	2.7579	2.8095	2.6066	3.8191	3.1520	1.1028		1.7964	1.7926	2.1835	3.1059
H10	3.8917	4.8335	3.4632	2.8980	3.2615	3.8910	2.7125	1.1045	1.7964		1.7925	2.1881	2.5503
H11	2.5546	3.5200	2.7574	3.5439	3.8234	4.3703	3.8704	1.0997	1.7926	1.7925		2.1908	2.5388
C12	2.4236	3.1632	1.5046	1.5521	2.1909	2.1981	2.1810	1.5492	2.1835	2.1881	2.1908		1.1042
H13	2.5272	3.2621	2.1075	2.2076	3.1130	2.5253	2.5733	2.2010	3.1059	2.5503	2.5388	1.1042

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.236	H2	O1	O3	97.019
O3	C12	C4	102.920	O3	C12	C8	110.325
O3	C12	H13	106.768	C4	C12	C8	114.010
C4	C12	H13	111.307	H5	C4	H6	109.141
H5	C4	H7	108.734	H5	C4	C12	110.104
H6	C4	H7	108.810	H6	C4	C12	110.744
H7	C4	C12	109.269	C8	C12	H13	110.985
H9	C8	H10	108.946	H9	C8	H11	108.952
H9	C8	C12	109.692	H10	C8	H11	108.828
H10	C8	C12	109.949	H11	C8	C12	110.442

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

using model chemistry: MP2/CEP-121G

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/CEP-121G

States and conformations

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