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	hartrees
Energy at 0K	-268.842846
Energy at 298.15K	-268.852299
HF Energy	-267.933336
Nuclear repulsion energy	195.463755

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3801	3600	30.23
2	A	3192	3023	17.44
3	A	3191	3023	15.00
4	A	3183	3014	32.41
5	A	3171	3003	11.95
6	A	3093	2929	26.57
7	A	3090	2926	10.22
8	A	3083	2920	11.05
9	A	1554	1472	12.44
10	A	1534	1453	3.99
11	A	1525	1445	2.89
12	A	1518	1438	2.40
13	A	1449	1373	8.05
14	A	1440	1363	34.35
15	A	1418	1343	25.63
16	A	1410	1336	27.91
17	A	1378	1305	30.30
18	A	1227	1163	5.50
19	A	1213	1149	26.18
20	A	1178	1116	11.26
21	A	986	934	3.76
22	A	973	921	0.36
23	A	949	899	1.74
24	A	920	871	4.96
25	A	846	801	3.07
26	A	513	486	6.38
27	A	480	454	5.10
28	A	361	342	0.44
29	A	299	283	3.57
30	A	275	261	37.35
31	A	231	219	99.76
32	A	210	199	20.68
33	A	141	134	10.83

Atom	x (Å)	y (Å)	z (Å)
O1	-1.893	-0.186	-0.195
H2	-2.282	0.174	0.611
O3	-0.644	-0.700	0.324
C4	1.657	-0.759	0.027
H5	1.811	-0.745	1.108
H6	1.576	-1.797	-0.300
H7	2.527	-0.307	-0.453
C8	0.450	1.466	0.104
H9	0.606	1.521	1.185
H10	1.268	1.993	-0.392
H11	-0.481	1.974	-0.147
C12	0.402	0.013	-0.336
H13	0.218	-0.047	-1.415

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9641	1.4471	3.6031	3.9667	3.8263	4.4298	2.8822	3.3265	3.8446	2.5807	2.3085	2.4425
H2	0.9641		1.8785	4.0899	4.2246	4.4266	4.9489	3.0638	3.2381	4.1131	2.6561	2.8507	3.2253
O3	1.4471	1.8785		2.3211	2.5781	2.5534	3.2890	2.4362	2.6906	3.3797	2.7200	1.4280	2.0479
C4	3.6031	4.0899	2.3211		1.0925	1.0908	1.0919	2.5321	2.7652	2.8104	3.4744	1.5173	2.1575
H5	3.9667	4.2246	2.5781	1.0925		1.7731	1.7727	2.7834	2.5680	3.1688	3.7714	2.1552	3.0644
H6	3.8263	4.4266	2.5534	1.0908	1.7731		1.7746	3.4746	3.7622	3.8030	4.2979	2.1575	2.4793
H7	4.4298	4.9489	3.2890	1.0919	1.7727	1.7746		2.7869	3.1171	2.6221	3.7877	2.1522	2.5148
C8	2.8822	3.0638	2.4362	2.5321	2.7834	3.4746	2.7869		1.0934	1.0929	1.0903	1.5180	2.1563
H9	3.3265	3.2381	2.6906	2.7652	2.5680	3.7622	3.1171	1.0934		1.7746	1.7780	2.1512	3.0611
H10	3.8446	4.1131	3.3797	2.8104	3.1688	3.8030	2.6221	1.0929	1.7746		1.7669	2.1612	2.5119
H11	2.5807	2.6561	2.7200	3.4744	3.7714	4.2979	3.7877	1.0903	1.7780	1.7669		2.1587	2.4864
C12	2.3085	2.8507	1.4280	1.5173	2.1552	2.1575	2.1522	1.5180	2.1512	2.1612	2.1587		1.0965
H13	2.4425	3.2253	2.0479	2.1575	3.0644	2.4793	2.5148	2.1563	3.0611	2.5119	2.4864	1.0965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.819	H2	O1	O3	100.425
O3	C12	C4	103.970	O3	C12	C8	111.536
O3	C12	H13	107.697	C4	C12	C8	113.070
C4	C12	H13	110.222	H5	C4	H6	108.603
H5	C4	H7	108.485	H5	C4	C12	110.277
H6	C4	H7	108.782	H6	C4	C12	110.562
H7	C4	C12	110.078	C8	C12	H13	110.080
H9	C8	H10	108.518	H9	C8	H11	109.016
H9	C8	C12	109.862	H10	C8	H11	108.059
H10	C8	C12	110.688	H11	C8	C12	110.639

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

using model chemistry: MP2=FULL/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=FULL/6-311G*

States and conformations

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