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	hartrees
Energy at 0K	-53.194369
Energy at 298.15K	-53.203686
HF Energy	-52.414191
Nuclear repulsion energy	112.461766

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3732	3556	31.92
2	A	3184	3033	22.87
3	A	3182	3032	19.25
4	A	3173	3023	38.52
5	A	3160	3011	15.41
6	A	3088	2943	24.51
7	A	3073	2928	15.62
8	A	3066	2921	15.74
9	A	1550	1477	11.23
10	A	1532	1459	3.23
11	A	1523	1451	2.05
12	A	1516	1444	1.74
13	A	1446	1378	10.64
14	A	1440	1372	27.91
15	A	1398	1332	7.31
16	A	1375	1310	1.47
17	A	1338	1275	67.66
18	A	1219	1162	5.96
19	A	1193	1137	22.29
20	A	1158	1103	11.24
21	A	967	921	5.30
22	A	961	915	0.91
23	A	938	894	1.65
24	A	903	860	5.36
25	A	829	790	4.64
26	A	495	472	6.47
27	A	468	446	5.18
28	A	353	337	0.42
29	A	287	273	2.17
30	A	266	253	30.24
31	A	222	211	102.45
32	A	198	188	12.05
33	A	133	127	9.95

Atom	x (Å)	y (Å)	z (Å)
O1	-1.919	-0.218	-0.215
H2	-2.312	0.115	0.616
O3	-0.638	-0.729	0.328
C4	1.681	-0.753	0.033
H5	1.827	-0.728	1.118
H6	1.616	-1.794	-0.293
H7	2.547	-0.285	-0.447
C8	0.434	1.474	0.098
H9	0.592	1.530	1.181
H10	1.249	2.009	-0.403
H11	-0.506	1.969	-0.155
C12	0.410	0.011	-0.347
H13	0.227	-0.060	-1.428

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9781	1.4821	3.6478	4.0088	3.8709	4.4724	2.9150	3.3629	3.8767	2.6042	2.3435	2.4695
H2	0.9781		1.8972	4.1282	4.2546	4.4614	4.9906	3.1079	3.2799	4.1605	2.7008	2.8894	3.2641
O3	1.4821	1.8972		2.3381	2.5889	2.5691	3.3082	2.4610	2.7104	3.4049	2.7447	1.4496	2.0685
C4	3.6478	4.1282	2.3381		1.0952	1.0934	1.0950	2.5525	2.7778	2.8286	3.4969	1.5305	2.1741
H5	4.0088	4.2546	2.5889	1.0952		1.7812	1.7786	2.7977	2.5745	3.1836	3.7870	2.1677	3.0800
H6	3.8709	4.4614	2.5691	1.0934	1.7812		1.7803	3.4970	3.7780	3.8222	4.3228	2.1715	2.4949
H7	4.4724	4.9906	3.3082	1.0950	1.7786	1.7803		2.8025	3.1255	2.6357	3.8066	2.1599	2.5288
C8	2.9150	3.1079	2.4610	2.5525	2.7977	3.4970	2.8025		1.0961	1.0960	1.0931	1.5293	2.1731
H9	3.3629	3.2799	2.7104	2.7778	2.5745	3.7780	3.1255	1.0961		1.7808	1.7849	2.1624	3.0769
H10	3.8767	4.1605	3.4049	2.8286	3.1836	3.8222	2.6357	1.0960	1.7808		1.7734	2.1678	2.5245
H11	2.6042	2.7008	2.7447	3.4969	3.7870	4.3228	3.8066	1.0931	1.7849	1.7734		2.1707	2.5046
C12	2.3435	2.8894	1.4496	1.5305	2.1677	2.1715	2.1599	1.5293	2.1624	2.1678	2.1707		1.0986
H13	2.4695	3.2641	2.0685	2.1741	3.0800	2.4949	2.5288	2.1731	3.0769	2.5245	2.5046	1.0986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	106.138	H2	O1	O3	98.852
O3	C12	C4	103.331	O3	C12	C8	111.387
O3	C12	H13	107.739	C4	C12	C8	113.064
C4	C12	H13	110.496	H5	C4	H6	108.945
H5	C4	H7	108.598	H5	C4	C12	110.193
H6	C4	H7	108.880	H6	C4	C12	110.593
H7	C4	C12	109.590	C8	C12	H13	110.501
H9	C8	H10	108.661	H9	C8	H11	109.247
H9	C8	C12	109.805	H10	C8	H11	108.215
H10	C8	C12	110.233	H11	C8	C12	110.635

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

using model chemistry: MP2/CEP-121G*

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/CEP-121G*

States and conformations

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