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	hartrees
Energy at 0K	-268.854477
Energy at 298.15K	-268.863886
HF Energy	-267.905890
Nuclear repulsion energy	195.727800

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3818	3606	41.60
2	A	3218	3039	10.34
3	A	3217	3039	9.35
4	A	3210	3032	17.33
5	A	3200	3022	8.17
6	A	3113	2940	8.15
7	A	3107	2934	10.40
8	A	3099	2927	18.89
9	A	1543	1457	6.56
10	A	1521	1437	2.23
11	A	1514	1430	2.54
12	A	1507	1424	1.36
13	A	1427	1348	5.95
14	A	1422	1343	27.83
15	A	1398	1320	0.70
16	A	1385	1308	32.14
17	A	1359	1284	46.72
18	A	1210	1143	5.04
19	A	1206	1139	27.27
20	A	1165	1101	10.17
21	A	979	924	3.23
22	A	963	910	0.45
23	A	935	883	1.70
24	A	912	861	4.34
25	A	840	793	2.75
26	A	507	479	5.52
27	A	468	442	3.78
28	A	351	331	0.47
29	A	293	277	2.20
30	A	271	256	34.34
31	A	232	219	79.68
32	A	210	198	9.40
33	A	144	136	5.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.889	-0.193	-0.186
H2	-2.224	0.209	0.626
O3	-0.633	-0.720	0.311
C4	1.664	-0.739	0.033
H5	1.810	-0.712	1.114
H6	1.602	-1.779	-0.286
H7	2.528	-0.275	-0.445
C8	0.425	1.464	0.104
H9	0.584	1.520	1.183
H10	1.235	2.001	-0.393
H11	-0.514	1.958	-0.144
C12	0.399	0.013	-0.343
H13	0.229	-0.045	-1.423

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9656	1.4506	3.6018	3.9556	3.8356	4.4260	2.8615	3.3053	3.8234	2.5539	2.3029	2.4576
H2	0.9656		1.8691	4.0454	4.1666	4.4063	4.8950	2.9772	3.1482	4.0264	2.5645	2.8025	3.2060
O3	1.4506	1.8691		2.3139	2.5716	2.5436	3.2806	2.4361	2.6943	3.3752	2.7195	1.4246	2.0513
C4	3.6018	4.0454	2.3139		1.0912	1.0897	1.0905	2.5284	2.7554	2.8059	3.4707	1.5186	2.1590
H5	3.9556	4.1666	2.5716	1.0912		1.7719	1.7706	2.7706	2.5481	3.1571	3.7569	2.1538	3.0633
H6	3.8356	4.4063	2.5436	1.0897	1.7719		1.7734	3.4719	3.7518	3.7995	4.2964	2.1585	2.4867
H7	4.4260	4.8950	3.2806	1.0905	1.7706	1.7734		2.7839	3.1070	2.6189	3.7856	2.1512	2.5097
C8	2.8615	2.9772	2.4361	2.5284	2.7706	3.4719	2.7839		1.0920	1.0915	1.0893	1.5190	2.1566
H9	3.3053	3.1482	2.6943	2.7554	2.5481	3.7518	3.1070	1.0920		1.7722	1.7768	2.1526	3.0611
H10	3.8234	4.0264	3.3752	2.8059	3.1571	3.7995	2.6189	1.0915	1.7722		1.7665	2.1578	2.5024
H11	2.5539	2.5645	2.7195	3.4707	3.7569	4.2964	3.7856	1.0893	1.7768	1.7665		2.1580	2.4904
C12	2.3029	2.8025	1.4246	1.5186	2.1538	2.1585	2.1512	1.5190	2.1526	2.1578	2.1580		1.0957
H13	2.4576	3.2060	2.0513	2.1590	3.0633	2.4867	2.5097	2.1566	3.0611	2.5024	2.4904	1.0957

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.435	H2	O1	O3	99.385
O3	C12	C4	103.618	O3	C12	C8	111.668
O3	C12	H13	108.251	C4	C12	C8	112.688
C4	C12	H13	110.298	H5	C4	H6	108.672
H5	C4	H7	108.494	H5	C4	C12	110.154
H6	C4	H7	108.856	H6	C4	C12	110.623
H7	C4	C12	109.992	C8	C12	H13	110.080
H9	C8	H10	108.511	H9	C8	H11	109.091
H9	C8	C12	109.988	H10	C8	H11	108.194
H10	C8	C12	110.428	H11	C8	C12	110.575

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

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

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