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	hartrees
Energy at 0K	-268.666369
Energy at 298.15K	-268.675828
HF Energy	-267.872259
Nuclear repulsion energy	194.945413

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3780	3548	35.90
2	A	3203	3007	19.31
3	A	3202	3006	14.02
4	A	3192	2996	33.96
5	A	3182	2987	10.80
6	A	3111	2920	12.79
7	A	3107	2916	23.16
8	A	3105	2914	7.83
9	A	1573	1477	8.38
10	A	1555	1460	2.32
11	A	1548	1453	2.32
12	A	1542	1448	1.60
13	A	1475	1384	6.98
14	A	1470	1380	28.16
15	A	1433	1345	3.00
16	A	1430	1342	36.19
17	A	1401	1315	48.21
18	A	1243	1167	5.69
19	A	1231	1156	28.46
20	A	1192	1119	10.25
21	A	1021	958	2.08
22	A	990	929	1.46
23	A	962	903	1.62
24	A	947	889	5.92
25	A	857	804	3.04
26	A	517	485	6.06
27	A	482	453	4.72
28	A	362	340	0.56
29	A	300	282	3.13
30	A	267	251	16.97
31	A	229	215	94.56
32	A	218	204	31.99
33	A	139	130	6.01

Atom	x (Å)	y (Å)	z (Å)
O1	-1.897	-0.187	-0.197
H2	-2.286	0.169	0.620
O3	-0.646	-0.705	0.325
C4	1.666	-0.756	0.027
H5	1.825	-0.733	1.110
H6	1.585	-1.798	-0.292
H7	2.534	-0.303	-0.461
C8	0.445	1.469	0.105
H9	0.602	1.526	1.187
H10	1.263	1.997	-0.394
H11	-0.492	1.972	-0.146
C12	0.404	0.013	-0.336
H13	0.224	-0.048	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9723	1.4510	3.6155	3.9827	3.8375	4.4406	2.8840	3.3317	3.8467	2.5764	2.3144	2.4507
H2	0.9723		1.8814	4.1021	4.2374	4.4364	4.9623	3.0680	3.2417	4.1193	2.6564	2.8594	3.2395
O3	1.4510	1.8814		2.3320	2.5932	2.5596	3.3004	2.4419	2.6984	3.3857	2.7220	1.4336	2.0541
C4	3.6155	4.1021	2.3320		1.0944	1.0927	1.0939	2.5391	2.7723	2.8141	3.4823	1.5215	2.1594
H5	3.9827	4.2374	2.5932	1.0944		1.7770	1.7760	2.7860	2.5700	3.1671	3.7763	2.1596	3.0678
H6	3.8375	4.4364	2.5596	1.0927	1.7770		1.7787	3.4823	3.7686	3.8097	4.3059	2.1617	2.4846
H7	4.4406	4.9623	3.3004	1.0939	1.7760	1.7787		2.7972	3.1294	2.6287	3.7985	2.1566	2.5125
C8	2.8840	3.0680	2.4419	2.5391	2.7860	3.4823	2.7972		1.0952	1.0946	1.0923	1.5216	2.1596
H9	3.3317	3.2417	2.6984	2.7723	2.5700	3.7686	3.1294	1.0952		1.7774	1.7815	2.1561	3.0660
H10	3.8467	4.1193	3.3857	2.8141	3.1671	3.8097	2.6287	1.0946	1.7774		1.7726	2.1629	2.5115
H11	2.5764	2.6564	2.7220	3.4823	3.7763	4.3059	3.7985	1.0923	1.7815	1.7726		2.1623	2.4912
C12	2.3144	2.8594	1.4336	1.5215	2.1596	2.1617	2.1566	1.5216	2.1561	2.1629	2.1623		1.0971
H13	2.4507	3.2395	2.0541	2.1594	3.0678	2.4846	2.5125	2.1596	3.0660	2.5115	2.4912	1.0971

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.707	H2	O1	O3	99.981
O3	C12	C4	104.175	O3	C12	C8	111.409
O3	C12	H13	107.784	C4	C12	C8	113.104
C4	C12	H13	110.052	H5	C4	H6	108.678
H5	C4	H7	108.506	H5	C4	C12	110.228
H6	C4	H7	108.874	H6	C4	C12	110.491
H7	C4	C12	110.016	C8	C12	H13	110.060
H9	C8	H10	108.517	H9	C8	H11	109.058
H9	C8	C12	109.899	H10	C8	H11	108.293
H10	C8	C12	110.462	H11	C8	C12	110.560

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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