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	hartrees
Energy at 0K	-268.653169
Energy at 298.15K	-268.662581
HF Energy	-267.870313
Nuclear repulsion energy	194.751951

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3724	3508	38.60
2	A	3220	3034	14.27
3	A	3218	3032	13.05
4	A	3208	3023	25.76
5	A	3198	3013	10.78
6	A	3115	2935	10.74
7	A	3110	2930	13.34
8	A	3106	2927	19.35
9	A	1577	1486	8.68
10	A	1558	1468	2.46
11	A	1552	1462	2.70
12	A	1545	1455	1.77
13	A	1469	1384	9.71
14	A	1462	1377	26.84
15	A	1428	1345	5.17
16	A	1405	1323	1.92
17	A	1366	1287	76.95
18	A	1241	1169	7.22
19	A	1220	1149	22.90
20	A	1186	1118	11.38
21	A	989	932	2.33
22	A	981	924	2.17
23	A	960	904	2.29
24	A	915	862	3.12
25	A	845	796	3.92
26	A	507	478	6.39
27	A	480	452	4.37
28	A	361	340	0.80
29	A	296	279	2.75
30	A	270	254	6.65
31	A	225	212	12.87
32	A	210	198	121.61
33	A	141	133	7.19

Atom	x (Å)	y (Å)	z (Å)
O1	-1.904	-0.179	-0.200
H2	-2.291	0.129	0.642
O3	-0.636	-0.713	0.324
C4	1.665	-0.751	0.026
H5	1.819	-0.730	1.108
H6	1.587	-1.791	-0.297
H7	2.533	-0.296	-0.457
C8	0.442	1.465	0.108
H9	0.604	1.515	1.189
H10	1.254	2.002	-0.391
H11	-0.498	1.962	-0.135
C12	0.408	0.016	-0.339
H13	0.227	-0.043	-1.420

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9767	1.4718	3.6214	3.9839	3.8464	4.4461	2.8811	3.3299	3.8425	2.5617	2.3239	2.4591
H2	0.9767		1.8839	4.0994	4.2245	4.4282	4.9664	3.0891	3.2563	4.1407	2.6795	2.8740	3.2594
O3	1.4718	1.8839		2.3207	2.5773	2.5476	3.2908	2.4398	2.6929	3.3844	2.7173	1.4354	2.0574
C4	3.6214	4.0994	2.3207		1.0931	1.0917	1.0930	2.5323	2.7594	2.8144	3.4734	1.5173	2.1580
H5	3.9839	4.2245	2.5773	1.0931		1.7758	1.7742	2.7768	2.5538	3.1663	3.7627	2.1543	3.0646
H6	3.8464	4.4282	2.5476	1.0917	1.7758		1.7769	3.4751	3.7558	3.8087	4.2963	2.1584	2.4828
H7	4.4461	4.9664	3.2908	1.0930	1.7742	1.7769		2.7914	3.1163	2.6305	3.7934	2.1516	2.5115
C8	2.8811	3.0891	2.4398	2.5323	2.7768	3.4751	2.7914		1.0939	1.0938	1.0911	1.5166	2.1575
H9	3.3299	3.2563	2.6929	2.7594	2.5538	3.7558	3.1163	1.0939		1.7761	1.7799	2.1495	3.0618
H10	3.8425	4.1407	3.3844	2.8144	3.1663	3.8087	2.6305	1.0938	1.7761		1.7713	2.1593	2.5092
H11	2.5617	2.6795	2.7173	3.4734	3.7627	4.2963	3.7934	1.0911	1.7799	1.7713		2.1558	2.4891
C12	2.3239	2.8740	1.4354	1.5173	2.1543	2.1584	2.1516	1.5166	2.1495	2.1593	2.1558		1.0971
H13	2.4591	3.2594	2.0574	2.1580	3.0646	2.4828	2.5115	2.1575	3.0618	2.5092	2.4891	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.130	H2	O1	O3	98.578
O3	C12	C4	103.579	O3	C12	C8	111.450
O3	C12	H13	107.911	C4	C12	C8	113.157
C4	C12	H13	110.221	H5	C4	H6	108.739
H5	C4	H7	108.500	H5	C4	C12	110.166
H6	C4	H7	108.843	H6	C4	C12	110.581
H7	C4	C12	109.965	C8	C12	H13	110.236
H9	C8	H10	108.554	H9	C8	H11	109.089
H9	C8	C12	109.790	H10	C8	H11	108.329
H10	C8	C12	110.573	H11	C8	C12	110.459

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C3H8O2 (Hydroperoxide, 1-methylethyl)

using model chemistry: MP2=FULL/6-31G*

States and conformations

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