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	hartrees
Energy at 0K	-268.749626
Energy at 298.15K	-268.759069
HF Energy	-267.933137
Nuclear repulsion energy	195.279729

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3798	3609	29.89
2	A	3189	3030	17.82
3	A	3188	3029	15.29
4	A	3179	3021	33.08
5	A	3167	3010	12.11
6	A	3090	2936	26.38
7	A	3086	2933	10.52
8	A	3079	2926	11.32
9	A	1554	1476	12.24
10	A	1533	1457	3.97
11	A	1524	1449	2.84
12	A	1518	1442	2.38
13	A	1448	1376	8.04
14	A	1438	1366	33.44
15	A	1416	1345	24.74
16	A	1409	1339	27.65
17	A	1376	1308	31.18
18	A	1226	1165	5.47
19	A	1210	1150	26.20
20	A	1175	1117	11.14
21	A	984	935	3.87
22	A	971	923	0.35
23	A	947	900	1.67
24	A	918	872	5.09
25	A	844	802	3.04
26	A	512	487	6.40
27	A	479	455	5.12
28	A	360	342	0.43
29	A	298	283	3.57
30	A	275	261	39.50
31	A	231	220	100.18
32	A	209	198	17.56
33	A	141	134	10.79

Atom	x (Å)	y (Å)	z (Å)
O1	-1.891	-0.188	-0.194
H2	-2.274	0.171	0.616
O3	-0.639	-0.708	0.322
C4	1.660	-0.753	0.028
H5	1.815	-0.735	1.109
H6	1.580	-1.791	-0.297
H7	2.527	-0.297	-0.456
C8	0.440	1.467	0.106
H9	0.608	1.525	1.185
H10	1.247	2.002	-0.401
H11	-0.500	1.964	-0.136
C12	0.403	0.015	-0.338
H13	0.221	-0.045	-1.418

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9651	1.4505	3.6020	3.9668	3.8249	4.4266	2.8741	3.3285	3.8322	2.5627	2.3067	2.4451
H2	0.9651		1.8787	4.0827	4.2170	4.4197	4.9406	3.0503	3.2343	4.0970	2.6320	2.8452	3.2260
O3	1.4505	1.8787		2.3180	2.5778	2.5461	3.2858	2.4373	2.6991	3.3802	2.7145	1.4292	2.0511
C4	3.6020	4.0827	2.3180		1.0928	1.0911	1.0924	2.5335	2.7627	2.8182	3.4744	1.5176	2.1586
H5	3.9668	4.2170	2.5778	1.0928		1.7747	1.7741	2.7831	2.5634	3.1775	3.7680	2.1570	3.0665
H6	3.8249	4.4197	2.5461	1.0911	1.7747		1.7760	3.4751	3.7602	3.8093	4.2960	2.1566	2.4804
H7	4.4266	4.9406	3.2858	1.0924	1.7741	1.7760		2.7891	3.1134	2.6315	3.7914	2.1502	2.5107
C8	2.8741	3.0503	2.4373	2.5335	2.7831	3.4751	2.7891		1.0937	1.0933	1.0908	1.5184	2.1571
H9	3.3285	3.2343	2.6991	2.7627	2.5634	3.7602	3.1134	1.0937		1.7757	1.7793	2.1542	3.0638
H10	3.8322	4.0970	3.3802	2.8182	3.1775	3.8093	2.6315	1.0933	1.7757		1.7678	2.1601	2.5049
H11	2.5627	2.6320	2.7145	3.4744	3.7680	4.2960	3.7914	1.0908	1.7793	1.7678		2.1573	2.4894
C12	2.3067	2.8452	1.4292	1.5176	2.1570	2.1566	2.1502	1.5184	2.1542	2.1601	2.1573		1.0968
H13	2.4451	3.2260	2.0511	2.1586	3.0665	2.4804	2.5107	2.1571	3.0638	2.5049	2.4894	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.451	H2	O1	O3	100.163
O3	C12	C4	103.694	O3	C12	C8	111.520
O3	C12	H13	107.859	C4	C12	C8	113.125
C4	C12	H13	110.270	H5	C4	H6	108.697
H5	C4	H7	108.556	H5	C4	C12	110.378
H6	C4	H7	108.845	H6	C4	C12	110.452
H7	C4	C12	109.867	C8	C12	H13	110.100
H9	C8	H10	108.566	H9	C8	H11	109.079
H9	C8	C12	110.052	H10	C8	H11	108.069
H10	C8	C12	110.549	H11	C8	C12	110.471

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

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

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