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	hartrees
Energy at 0K	-53.130873
Energy at 298.15K	-53.140093
HF Energy	-52.401609
Nuclear repulsion energy	111.993725

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3747	3557	34.38
2	A	3204	3042	27.55
3	A	3200	3038	21.81
4	A	3196	3034	41.20
5	A	3183	3022	22.22
6	A	3115	2958	28.54
7	A	3093	2937	18.62
8	A	3087	2931	19.68
9	A	1540	1463	10.43
10	A	1521	1444	2.70
11	A	1515	1438	2.04
12	A	1507	1430	1.11
13	A	1446	1373	13.05
14	A	1440	1368	23.14
15	A	1393	1323	6.17
16	A	1378	1309	7.68
17	A	1341	1273	62.23
18	A	1221	1159	9.58
19	A	1197	1137	25.68
20	A	1164	1105	15.84
21	A	975	926	4.44
22	A	967	918	0.41
23	A	946	898	3.27
24	A	908	862	3.69
25	A	834	791	3.78
26	A	493	468	7.39
27	A	463	439	4.30
28	A	350	333	0.63
29	A	286	272	2.27
30	A	255	242	6.84
31	A	210	199	3.94
32	A	174	166	125.32
33	A	132	125	19.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.922	-0.162	-0.208
H2	-2.356	0.082	0.638
O3	-0.654	-0.705	0.338
C4	1.668	-0.783	0.021
H5	1.824	-0.771	1.114
H6	1.576	-1.829	-0.316
H7	2.547	-0.325	-0.466
C8	0.478	1.483	0.113
H9	0.650	1.531	1.203
H10	1.313	1.994	-0.400
H11	-0.457	2.013	-0.133
C12	0.405	0.015	-0.342
H13	0.207	-0.045	-1.429

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9822	1.4842	3.6511	4.0198	3.8765	4.4797	2.9272	3.3876	3.8929	2.6242	2.3382	2.4574
H2	0.9822		1.9000	4.1627	4.2936	4.4751	5.0426	3.2045	3.3847	4.2660	2.8164	2.9314	3.2957
O3	1.4842	1.9000		2.3445	2.5976	2.5809	3.3215	2.4729	2.7288	3.4201	2.7657	1.4500	2.0734
C4	3.6511	4.1627	2.3445		1.1042	1.1027	1.1041	2.5612	2.7909	2.8317	3.5158	1.5379	2.1874
H5	4.0198	4.2936	2.5976	1.1042		1.7963	1.7936	2.8100	2.5859	3.1942	3.8097	2.1806	3.1006
H6	3.8765	4.4751	2.5809	1.1027	1.7963		1.7963	3.5151	3.8018	3.8332	4.3507	2.1846	2.5092
H7	4.4797	5.0426	3.3215	1.1041	1.7936	1.7963		2.8079	3.1351	2.6281	3.8213	2.1721	2.5461
C8	2.9272	3.2045	2.4729	2.5612	2.8100	3.5151	2.8079		1.1052	1.1057	1.1025	1.5379	2.1872
H9	3.3876	3.3847	2.7288	2.7909	2.5859	3.8018	3.1351	1.1052		1.7959	1.8010	2.1786	3.0999
H10	3.8929	4.2660	3.4201	2.8317	3.1942	3.8332	2.6281	1.1057	1.7959		1.7900	2.1780	2.5378
H11	2.6242	2.8164	2.7657	3.5158	3.8097	4.3507	3.8213	1.1025	1.8010	1.7900		2.1862	2.5214
C12	2.3382	2.9314	1.4500	1.5379	2.1806	2.1846	2.1721	1.5379	2.1786	2.1780	2.1862		1.1064
H13	2.4574	3.2957	2.0734	2.1874	3.1006	2.5092	2.5461	2.1872	3.0999	2.5378	2.5214	1.1064

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.661	H2	O1	O3	98.728
O3	C12	C4	103.341	O3	C12	C8	111.679
O3	C12	H13	107.643	C4	C12	C8	112.748
C4	C12	H13	110.563	H5	C4	H6	108.970
H5	C4	H7	108.629	H5	C4	C12	110.160
H6	C4	H7	108.977	H6	C4	C12	110.561
H7	C4	C12	109.506	C8	C12	H13	110.552
H9	C8	H10	108.643	H9	C8	H11	109.329
H9	C8	C12	109.943	H10	C8	H11	108.312
H10	C8	C12	109.869	H11	C8	C12	110.699

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

using model chemistry: MP2/CEP-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/CEP-31G*

States and conformations

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