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	hartrees
Energy at 0K	-268.721976
Energy at 298.15K	-268.731412
HF Energy	-267.888056
Nuclear repulsion energy	195.093676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3830	3579	33.60
2	A	3250	3037	16.36
3	A	3249	3036	13.48
4	A	3239	3026	27.93
5	A	3229	3017	10.97
6	A	3139	2933	11.46
7	A	3134	2928	14.15
8	A	3130	2924	22.45
9	A	1576	1473	6.30
10	A	1556	1454	1.79
11	A	1550	1448	2.40
12	A	1543	1442	1.20
13	A	1465	1369	7.60
14	A	1459	1363	24.18
15	A	1424	1330	4.93
16	A	1398	1306	0.94
17	A	1352	1263	76.20
18	A	1239	1158	6.95
19	A	1218	1138	20.81
20	A	1184	1106	10.08
21	A	988	923	3.48
22	A	980	915	1.56
23	A	958	895	1.58
24	A	914	854	3.45
25	A	844	789	4.20
26	A	507	473	6.20
27	A	478	446	4.60
28	A	359	335	0.65
29	A	296	276	2.72
30	A	272	254	10.07
31	A	226	211	60.80
32	A	217	203	64.52
33	A	141	132	6.56

Atom	x (Å)	y (Å)	z (Å)
O1	-1.902	-0.181	-0.198
H2	-2.274	0.146	0.635
O3	-0.635	-0.716	0.323
C4	1.666	-0.746	0.026
H5	1.819	-0.725	1.103
H6	1.593	-1.781	-0.297
H7	2.528	-0.287	-0.454
C8	0.437	1.463	0.108
H9	0.601	1.515	1.183
H10	1.242	2.000	-0.392
H11	-0.502	1.953	-0.133
C12	0.407	0.015	-0.338
H13	0.230	-0.042	-1.415

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9692	1.4705	3.6199	3.9792	3.8453	4.4390	2.8760	3.3243	3.8315	2.5531	2.3221	2.4592
H2	0.9692		1.8775	4.0853	4.2100	4.4197	4.9428	3.0599	3.2309	4.1050	2.6446	2.8552	3.2417
O3	1.4705	1.8775		2.3206	2.5749	2.5463	3.2851	2.4382	2.6917	3.3778	2.7103	1.4345	2.0548
C4	3.6199	4.0853	2.3206		1.0881	1.0866	1.0878	2.5298	2.7545	2.8103	3.4656	1.5159	2.1529
H5	3.9792	4.2100	2.5749	1.0881		1.7680	1.7661	2.7730	2.5512	3.1617	3.7530	2.1490	3.0549
H6	3.8453	4.4197	2.5463	1.0866	1.7680		1.7691	3.4680	3.7470	3.7989	4.2845	2.1530	2.4764
H7	4.4390	4.9428	3.2851	1.0878	1.7661	1.7691		2.7845	3.1053	2.6255	3.7820	2.1455	2.5031
C8	2.8760	3.0599	2.4382	2.5298	2.7730	3.4680	2.7845		1.0888	1.0886	1.0861	1.5155	2.1515
H9	3.3243	3.2309	2.6917	2.7545	2.5512	3.7470	3.1053	1.0888		1.7680	1.7721	2.1451	3.0518
H10	3.8315	4.1050	3.3778	2.8103	3.1617	3.7989	2.6255	1.0886	1.7680		1.7634	2.1538	2.4984
H11	2.5531	2.6446	2.7103	3.4656	3.7530	4.2845	3.7820	1.0861	1.7721	1.7634		2.1499	2.4817
C12	2.3221	2.8552	1.4345	1.5159	2.1490	2.1530	2.1455	1.5155	2.1451	2.1538	2.1499		1.0929
H13	2.4592	3.2417	2.0548	2.1529	3.0549	2.4764	2.5031	2.1515	3.0518	2.4984	2.4817	1.0929

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.123	H2	O1	O3	98.538
O3	C12	C4	103.693	O3	C12	C8	111.452
O3	C12	H13	108.023	C4	C12	C8	113.135
C4	C12	H13	110.180	H5	C4	H6	108.776
H5	C4	H7	108.516	H5	C4	C12	110.150
H6	C4	H7	108.899	H6	C4	C12	110.561
H7	C4	C12	109.894	C8	C12	H13	110.093
H9	C8	H10	108.579	H9	C8	H11	109.131
H9	C8	C12	109.821	H10	C8	H11	108.367
H10	C8	C12	110.532	H11	C8	C12	110.367

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)