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	hartrees
Energy at 0K	-268.740467
Energy at 298.15K	-268.749792
HF Energy	-267.893874
Nuclear repulsion energy	194.576053

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3583	49.34
2	A	3239	3042	15.06
3	A	3238	3041	14.32
4	A	3226	3029	27.25
5	A	3214	3019	12.36
6	A	3127	2937	17.88
7	A	3125	2935	21.13
8	A	3121	2931	13.69
9	A	1559	1464	10.38
10	A	1541	1447	3.54
11	A	1534	1441	2.47
12	A	1526	1434	2.06
13	A	1457	1368	9.22
14	A	1448	1360	25.67
15	A	1411	1326	6.37
16	A	1389	1305	1.21
17	A	1338	1257	69.15
18	A	1231	1156	7.20
19	A	1203	1130	20.10
20	A	1171	1100	12.30
21	A	979	920	3.61
22	A	971	912	3.26
23	A	954	896	2.63
24	A	902	847	3.52
25	A	834	783	6.73
26	A	501	471	7.65
27	A	474	445	4.20
28	A	360	338	0.44
29	A	292	274	2.32
30	A	263	247	6.78
31	A	216	203	5.30
32	A	180	169	130.17
33	A	134	126	7.60

Atom	x (Å)	y (Å)	z (Å)
O1	-1.910	-0.149	-0.208
H2	-2.366	0.019	0.633
O3	-0.648	-0.698	0.332
C4	1.652	-0.775	0.019
H5	1.811	-0.766	1.097
H6	1.561	-1.806	-0.315
H7	2.520	-0.324	-0.460
C8	0.476	1.462	0.114
H9	0.661	1.510	1.187
H10	1.288	1.975	-0.401
H11	-0.452	1.980	-0.112
C12	0.408	0.017	-0.335
H13	0.215	-0.041	-1.409

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9709	1.4779	3.6235	3.9902	3.8477	4.4398	2.8969	3.3626	3.8437	2.5817	2.3274	2.4437
H2	0.9709		1.8858	4.1416	4.2750	4.4331	5.0182	3.2301	3.4203	4.2722	2.8399	2.9384	3.2921
O3	1.4779	1.8858		2.3225	2.5757	2.5548	3.2863	2.4450	2.7058	3.3807	2.7214	1.4390	2.0514
C4	3.6235	4.1416	2.3225		1.0890	1.0873	1.0888	2.5292	2.7508	2.8054	3.4691	1.5162	2.1549
H5	3.9902	4.2750	2.5757	1.0890		1.7711	1.7665	2.7764	2.5510	3.1663	3.7574	2.1511	3.0576
H6	3.8477	4.4331	2.5548	1.0873	1.7711		1.7702	3.4700	3.7497	3.7911	4.2925	2.1564	2.4744
H7	4.4398	5.0182	3.2863	1.0888	1.7665	1.7702		2.7741	3.0871	2.6085	3.7764	2.1422	2.5080
C8	2.8969	3.2301	2.4450	2.5292	2.7764	3.4700	2.7741		1.0896	1.0898	1.0868	1.5154	2.1561
H9	3.3626	3.4203	2.7058	2.7508	2.5510	3.7497	3.0871	1.0896		1.7695	1.7741	2.1473	3.0569
H10	3.8437	4.2722	3.3807	2.8054	3.1663	3.7911	2.6085	1.0898	1.7695		1.7644	2.1478	2.4960
H11	2.5817	2.8399	2.7214	3.4691	3.7574	4.2925	3.7764	1.0868	1.7741	1.7644		2.1552	2.4925
C12	2.3274	2.9384	1.4390	1.5162	2.1511	2.1564	2.1422	1.5154	2.1473	2.1478	2.1552		1.0931
H13	2.4437	3.2921	2.0514	2.1549	3.0576	2.4744	2.5080	2.1561	3.0569	2.4960	2.4925	1.0931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.852	H2	O1	O3	98.607
O3	C12	C4	103.578	O3	C12	C8	111.676
O3	C12	H13	107.441	C4	C12	C8	113.082
C4	C12	H13	110.296	H5	C4	H6	108.945
H5	C4	H7	108.415	H5	C4	C12	110.238
H6	C4	H7	108.878	H6	C4	C12	110.769
H7	C4	C12	109.547	C8	C12	H13	110.444
H9	C8	H10	108.572	H9	C8	H11	109.201
H9	C8	C12	109.953	H10	C8	H11	108.316
H10	C8	C12	109.992	H11	C8	C12	110.757

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

using model chemistry: MP2=FULL/6-31+G**

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/6-31+G**

States and conformations

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