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	hartrees
Energy at 0K	-269.004911
Energy at 298.15K	-269.014231
HF Energy	-267.990923
Nuclear repulsion energy	195.605019

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3804	3619	42.59
2	A	3188	3033	12.50
3	A	3185	3031	12.95
4	A	3178	3023	23.68
5	A	3167	3013	9.51
6	A	3086	2937	14.37
7	A	3083	2933	20.56
8	A	3079	2930	8.38
9	A	1527	1453	7.99
10	A	1507	1434	3.48
11	A	1500	1428	2.35
12	A	1493	1421	1.58
13	A	1416	1347	6.31
14	A	1410	1342	27.90
15	A	1384	1317	1.14
16	A	1371	1305	17.21
17	A	1342	1277	54.75
18	A	1201	1143	4.94
19	A	1192	1134	25.25
20	A	1156	1100	11.75
21	A	971	923	3.96
22	A	956	909	0.83
23	A	932	887	1.42
24	A	911	867	6.26
25	A	834	794	4.12
26	A	502	478	5.89
27	A	469	446	4.22
28	A	352	335	0.49
29	A	290	276	2.13
30	A	255	243	12.58
31	A	213	203	92.45
32	A	199	190	19.32
33	A	138	132	5.29

Atom	x (Å)	y (Å)	z (Å)
O1	-1.903	-0.169	-0.194
H2	-2.279	0.162	0.631
O3	-0.647	-0.702	0.319
C4	1.651	-0.764	0.028
H5	1.805	-0.742	1.105
H6	1.566	-1.799	-0.293
H7	2.517	-0.316	-0.454
C8	0.465	1.459	0.107
H9	0.637	1.512	1.181
H10	1.280	1.974	-0.400
H11	-0.461	1.975	-0.132
C12	0.403	0.013	-0.339
H13	0.224	-0.045	-1.414

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9659	1.4583	3.6103	3.9709	3.8344	4.4307	2.8902	3.3426	3.8433	2.5851	2.3183	2.4554
H2	0.9659		1.8732	4.0823	4.2097	4.4144	4.9408	3.0803	3.2602	4.1248	2.6786	2.8562	3.2392
O3	1.4583	1.8732		2.3168	2.5750	2.5447	3.2801	2.4401	2.7005	3.3753	2.7214	1.4307	2.0482
C4	3.6103	4.0823	2.3168		1.0887	1.0869	1.0881	2.5209	2.7450	2.7959	3.4622	1.5146	2.1522
H5	3.9709	4.2097	2.5750	1.0887		1.7694	1.7665	2.7637	2.5390	3.1492	3.7481	2.1493	3.0550
H6	3.8344	4.4144	2.5447	1.0869	1.7694		1.7693	3.4624	3.7411	3.7852	4.2869	2.1534	2.4766
H7	4.4307	4.9408	3.2801	1.0881	1.7665	1.7693		2.7706	3.0898	2.6031	3.7710	2.1425	2.5009
C8	2.8902	3.0803	2.4401	2.5209	2.7637	3.4624	2.7706		1.0896	1.0889	1.0866	1.5146	2.1528
H9	3.3426	3.2602	2.7005	2.7450	2.5390	3.7411	3.0898	1.0896		1.7685	1.7740	2.1471	3.0546
H10	3.8433	4.1248	3.3753	2.7959	3.1492	3.7852	2.6031	1.0889	1.7685		1.7615	2.1490	2.4941
H11	2.5851	2.6786	2.7214	3.4622	3.7481	4.2869	3.7710	1.0866	1.7740	1.7615		2.1538	2.4886
C12	2.3183	2.8562	1.4307	1.5146	2.1493	2.1534	2.1425	1.5146	2.1471	2.1490	2.1538		1.0921
H13	2.4554	3.2392	2.0482	2.1522	3.0550	2.4766	2.5009	2.1528	3.0546	2.4941	2.4886	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.725	H2	O1	O3	99.177
O3	C12	C4	103.702	O3	C12	C8	111.850
O3	C12	H13	107.809	C4	C12	C8	112.651
C4	C12	H13	110.256	H5	C4	H6	108.832
H5	C4	H7	108.488	H5	C4	C12	110.223
H6	C4	H7	108.865	H6	C4	C12	110.660
H7	C4	C12	109.725	C8	C12	H13	110.303
H9	C8	H10	108.539	H9	C8	H11	109.209
H9	C8	C12	110.001	H10	C8	H11	108.131
H10	C8	C12	110.192	H11	C8	C12	110.715

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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP

States and conformations

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