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	hartrees
Energy at 0K	-268.815733
Energy at 298.15K	-268.825171
HF Energy	-267.950052
Nuclear repulsion energy	195.276351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3847	3656	41.23
2	A	3186	3028	16.93
3	A	3185	3026	15.15
4	A	3177	3019	32.12
5	A	3166	3008	11.08
6	A	3084	2930	23.94
7	A	3082	2929	15.25
8	A	3076	2923	10.28
9	A	1534	1458	7.94
10	A	1515	1440	2.73
11	A	1507	1432	2.71
12	A	1500	1425	1.47
13	A	1428	1357	9.09
14	A	1425	1354	30.30
15	A	1399	1329	1.26
16	A	1380	1311	13.10
17	A	1354	1287	59.95
18	A	1215	1155	4.69
19	A	1205	1145	23.65
20	A	1170	1111	9.13
21	A	980	931	4.56
22	A	964	916	0.49
23	A	943	896	1.03
24	A	912	867	4.96
25	A	841	799	3.59
26	A	509	484	5.86
27	A	475	452	5.15
28	A	355	337	0.35
29	A	296	281	3.16
30	A	279	265	53.33
31	A	239	228	78.76
32	A	202	192	3.74
33	A	137	130	7.18

Atom	x (Å)	y (Å)	z (Å)
O1	-1.898	-0.189	-0.189
H2	-2.246	0.194	0.624
O3	-0.642	-0.710	0.315
C4	1.664	-0.751	0.031
H5	1.808	-0.734	1.116
H6	1.594	-1.790	-0.298
H7	2.531	-0.285	-0.444
C8	0.440	1.467	0.104
H9	0.591	1.518	1.187
H10	1.260	1.996	-0.391
H11	-0.495	1.969	-0.151
C12	0.403	0.012	-0.340
H13	0.230	-0.046	-1.422

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9640	1.4503	3.6131	3.9670	3.8431	4.4377	2.8797	3.3175	3.8451	2.5744	2.3145	2.4634
H2	0.9640		1.8668	4.0662	4.1880	4.4193	4.9185	3.0173	3.1814	4.0702	2.6113	2.8244	3.2208
O3	1.4503	1.8668		2.3238	2.5778	2.5576	3.2902	2.4396	2.6918	3.3813	2.7233	1.4285	2.0532
C4	3.6131	4.0662	2.3238		1.0938	1.0921	1.0932	2.5347	2.7636	2.8083	3.4783	1.5204	2.1598
H5	3.9670	4.1880	2.5778	1.0938		1.7775	1.7765	2.7822	2.5612	3.1655	3.7709	2.1562	3.0660
H6	3.8431	4.4193	2.5576	1.0921	1.7775		1.7791	3.4787	3.7625	3.8014	4.3035	2.1606	2.4825
H7	4.4377	4.9185	3.2902	1.0932	1.7765	1.7791		2.7829	3.1105	2.6116	3.7853	2.1517	2.5116
C8	2.8797	3.0173	2.4396	2.5347	2.7822	3.4787	2.7829		1.0946	1.0940	1.0916	1.5213	2.1588
H9	3.3175	3.1814	2.6918	2.7636	2.5612	3.7625	3.1105	1.0946		1.7786	1.7816	2.1527	3.0630
H10	3.8451	4.0702	3.3813	2.8083	3.1655	3.8014	2.6116	1.0940	1.7786		1.7716	2.1612	2.5083
H11	2.5744	2.6113	2.7233	3.4783	3.7709	4.3035	3.7853	1.0916	1.7816	1.7716		2.1617	2.4906
C12	2.3145	2.8244	1.4285	1.5204	2.1562	2.1606	2.1517	1.5213	2.1527	2.1612	2.1617		1.0973
H13	2.4634	3.2208	2.0532	2.1598	3.0660	2.4825	2.5116	2.1588	3.0630	2.5083	2.4906	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.021	H2	O1	O3	99.311
O3	C12	C4	103.961	O3	C12	C8	111.558
O3	C12	H13	108.045	C4	C12	C8	112.888
C4	C12	H13	110.143	H5	C4	H6	108.815
H5	C4	H7	108.645	H5	C4	C12	110.072
H6	C4	H7	109.001	H6	C4	C12	110.523
H7	C4	C12	109.748	C8	C12	H13	110.009
H9	C8	H10	108.708	H9	C8	H11	109.155
H9	C8	C12	109.680	H10	C8	H11	108.297
H10	C8	C12	110.390	H11	C8	C12	110.569

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)