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	hartrees
Energy at 0K	-268.303230
Energy at 298.15K	-268.312244
HF Energy	-267.760458
Nuclear repulsion energy	189.799172

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3551	3398	17.38
2	A	3179	3042	15.13
3	A	3169	3033	22.35
4	A	3157	3020	39.66
5	A	3147	3011	11.15
6	A	3085	2952	16.19
7	A	3069	2937	15.89
8	A	3066	2933	13.63
9	A	1583	1515	11.68
10	A	1568	1500	2.90
11	A	1564	1496	2.61
12	A	1556	1488	2.78
13	A	1487	1422	8.62
14	A	1469	1405	10.56
15	A	1439	1377	10.81
16	A	1391	1331	5.98
17	A	1284	1229	48.88
18	A	1252	1198	31.62
19	A	1186	1134	27.72
20	A	1171	1121	14.47
21	A	1000	957	0.46
22	A	982	939	0.69
23	A	929	889	6.69
24	A	837	801	2.72
25	A	771	737	4.74
26	A	479	458	6.01
27	A	451	432	10.81
28	A	354	339	1.53
29	A	275	263	5.43
30	A	242	231	1.06
31	A	212	203	0.22
32	A	128	122	28.06
33	A	85	81	152.51

Atom	x (Å)	y (Å)	z (Å)
O1	-1.970	-0.072	-0.219
H2	-2.584	-0.458	0.454
O3	-0.655	-0.702	0.374
C4	1.684	-0.807	-0.012
H5	1.863	-0.814	1.072
H6	1.560	-1.840	-0.358
H7	2.560	-0.368	-0.508
C8	0.513	1.480	0.138
H9	0.723	1.508	1.217
H10	1.317	2.010	-0.392
H11	-0.436	1.992	-0.054
C12	0.435	0.025	-0.336
H13	0.204	-0.022	-1.410

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9888	1.5744	3.7334	4.1126	3.9509	4.5494	2.9505	3.4370	3.8954	2.5774	2.4098	2.4789
H2	0.9888		1.9458	4.3073	4.5037	4.4432	5.2339	3.6667	3.9218	4.6928	3.2971	3.1570	3.3808
O3	1.5744	1.9458		2.3729	2.6155	2.5957	3.3506	2.4860	2.7375	3.4396	2.7363	1.4895	2.0925
C4	3.7334	4.3073	2.3729		1.0983	1.0966	1.0988	2.5738	2.7919	2.8666	3.5118	1.5358	2.1822
H5	4.1126	4.5037	2.6155	1.0983		1.7858	1.7841	2.8209	2.5917	3.2279	3.7985	2.1741	3.0885
H6	3.9509	4.4432	2.5957	1.0966	1.7858		1.7861	3.5166	3.7940	3.8583	4.3318	2.1787	2.5002
H7	4.5494	5.2339	3.3506	1.0988	1.7841	1.7861		2.8326	3.1422	2.6861	3.8412	2.1685	2.5465
C8	2.9505	3.6667	2.4860	2.5738	2.8209	3.5166	2.8326		1.0987	1.0995	1.0956	1.5322	2.1791
H9	3.4370	3.9218	2.7375	2.7919	2.5917	3.7940	3.1422	1.0987		1.7868	1.7861	2.1663	3.0836
H10	3.8954	4.6928	3.4396	2.8666	3.2279	3.8583	2.6861	1.0995	1.7868		1.7857	2.1733	2.5311
H11	2.5774	3.2971	2.7363	3.5118	3.7985	4.3318	3.8412	1.0956	1.7861	1.7857		2.1695	2.5109
C12	2.4098	3.1570	1.4895	1.5358	2.1741	2.1787	2.1685	1.5322	2.1663	2.1733	2.1695		1.0994
H13	2.4789	3.3808	2.0925	2.1822	3.0885	2.5002	2.5465	2.1791	3.0836	2.5311	2.5109	1.0994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	103.687	H2	O1	O3	96.084
O3	C12	C4	103.306	O3	C12	C8	110.703
O3	C12	H13	106.885	C4	C12	C8	114.049
C4	C12	H13	110.716	H5	C4	H6	108.897
H5	C4	H7	108.591	H5	C4	C12	110.140
H6	C4	H7	108.892	H6	C4	C12	110.604
H7	C4	C12	109.675	C8	C12	H13	110.723
H9	C8	H10	108.750	H9	C8	H11	108.974
H9	C8	C12	109.759	H10	C8	H11	108.877
H10	C8	C12	110.256	H11	C8	C12	110.192

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

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

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