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	hartrees
Energy at 0K	-268.712758
Energy at 298.15K	-268.722147
HF Energy	-267.896482
Nuclear repulsion energy	194.493578

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3790	3610	42.73
2	A	3203	3050	14.64
3	A	3201	3049	12.87
4	A	3193	3041	25.92
5	A	3182	3031	11.62
6	A	3091	2944	12.37
7	A	3085	2938	14.57
8	A	3079	2933	28.94
9	A	1513	1441	6.51
10	A	1491	1420	2.08
11	A	1484	1414	3.23
12	A	1477	1407	1.04
13	A	1413	1346	17.89
14	A	1407	1340	18.10
15	A	1376	1311	0.59
16	A	1364	1299	18.09
17	A	1338	1275	59.08
18	A	1201	1144	7.46
19	A	1196	1139	20.71
20	A	1159	1104	10.79
21	A	971	925	4.62
22	A	954	908	0.18
23	A	929	885	1.06
24	A	902	859	2.82
25	A	834	795	3.92
26	A	505	481	5.97
27	A	471	448	4.17
28	A	351	334	0.46
29	A	294	280	2.04
30	A	269	257	17.36
31	A	225	214	96.15
32	A	210	200	13.38
33	A	142	136	6.53

Atom	x (Å)	y (Å)	z (Å)
O1	-1.903	-0.186	-0.194
H2	-2.259	0.172	0.637
O3	-0.641	-0.715	0.319
C4	1.668	-0.752	0.029
H5	1.818	-0.738	1.121
H6	1.597	-1.799	-0.303
H7	2.543	-0.284	-0.451
C8	0.441	1.470	0.105
H9	0.608	1.529	1.195
H10	1.257	2.009	-0.404
H11	-0.508	1.973	-0.139
C12	0.402	0.013	-0.338
H13	0.229	-0.043	-1.430

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9720	1.4610	3.6220	3.9845	3.8554	4.4539	2.8852	3.3425	3.8529	2.5705	2.3181	2.4683
H2	0.9720		1.8721	4.0797	4.2051	4.4315	4.9445	3.0428	3.2209	4.1016	2.6291	2.8389	3.2417
O3	1.4610	1.8721		2.3272	2.5864	2.5636	3.3034	2.4474	2.7128	3.3972	2.7289	1.4315	2.0652
C4	3.6220	4.0797	2.3272		1.1027	1.1008	1.1018	2.5399	2.7721	2.8246	3.4905	1.5235	2.1682
H5	3.9845	4.2051	2.5864	1.1027		1.7896	1.7895	2.7939	2.5705	3.1916	3.7871	2.1673	3.0847
H6	3.8554	4.4315	2.5636	1.1008	1.7896		1.7920	3.4922	3.7811	3.8246	4.3224	2.1708	2.4951
H7	4.4539	4.9445	3.3034	1.1018	1.7895	1.7920		2.7940	3.1204	2.6292	3.8072	2.1637	2.5240
C8	2.8852	3.0428	2.4474	2.5399	2.7939	3.4922	2.7940		1.1036	1.1027	1.1004	1.5241	2.1666
H9	3.3425	3.2209	2.7128	2.7721	2.5705	3.7811	3.1204	1.1036		1.7912	1.7943	2.1657	3.0830
H10	3.8529	4.1016	3.3972	2.8246	3.1916	3.8246	2.6292	1.1027	1.7912		1.7850	2.1722	2.5141
H11	2.5705	2.6291	2.7289	3.4905	3.7871	4.3224	3.8072	1.1004	1.7943	1.7850		2.1698	2.5048
C12	2.3181	2.8389	1.4315	1.5235	2.1673	2.1708	2.1637	1.5241	2.1657	2.1722	2.1698		1.1069
H13	2.4683	3.2417	2.0652	2.1682	3.0847	2.4951	2.5240	2.1666	3.0830	2.5141	2.5048	1.1069

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.533	H2	O1	O3	98.619
O3	C12	C4	103.870	O3	C12	C8	111.758
O3	C12	H13	108.220	C4	C12	C8	112.899
C4	C12	H13	110.016	H5	C4	H6	108.615
H5	C4	H7	108.531	H5	C4	C12	110.196
H6	C4	H7	108.893	H6	C4	C12	110.588
H7	C4	C12	109.970	C8	C12	H13	109.854
H9	C8	H10	108.550	H9	C8	H11	108.993
H9	C8	C12	109.976	H10	C8	H11	108.231
H10	C8	C12	110.544	H11	C8	C12	110.492

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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

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