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	hartrees
Energy at 0K	-268.339755
Energy at 298.15K	-268.348675
HF Energy	-267.815169
Nuclear repulsion energy	188.782221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3444	14.54
2	A	3152	3043	27.39
3	A	3144	3035	33.01
4	A	3135	3026	49.19
5	A	3125	3016	16.26
6	A	3075	2969	22.90
7	A	3029	2924	22.59
8	A	3026	2921	22.16
9	A	1550	1496	16.62
10	A	1534	1481	4.78
11	A	1530	1477	2.44
12	A	1521	1468	4.22
13	A	1461	1410	13.49
14	A	1445	1395	17.72
15	A	1410	1361	9.24
16	A	1368	1321	7.41
17	A	1269	1225	61.04
18	A	1232	1189	27.06
19	A	1170	1129	31.13
20	A	1151	1111	12.99
21	A	980	946	0.25
22	A	966	932	0.67
23	A	917	885	8.48
24	A	831	802	1.52
25	A	765	739	6.00
26	A	470	454	5.97
27	A	443	428	12.43
28	A	344	332	1.45
29	A	269	260	6.56
30	A	228	220	1.04
31	A	178	172	3.03
32	A	138	133	105.92
33	A	103	99	79.09

Atom	x (Å)	y (Å)	z (Å)
O1	-1.976	-0.020	-0.150
H2	-2.593	-0.777	0.033
O3	-0.668	-0.704	0.370
C4	1.689	-0.824	-0.008
H5	1.857	-0.834	1.083
H6	1.570	-1.861	-0.363
H7	2.574	-0.378	-0.497
C8	0.525	1.490	0.133
H9	0.744	1.519	1.214
H10	1.333	2.015	-0.410
H11	-0.427	2.013	-0.053
C12	0.436	0.022	-0.348
H13	0.200	-0.027	-1.427

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9936	1.5658	3.7552	4.1090	4.0016	4.5773	2.9352	3.4105	3.8935	2.5579	2.4210	2.5233
H2	0.9936		1.9559	4.2825	4.5731	4.3202	5.2091	3.8561	4.2194	4.8379	3.5333	3.1558	3.2399
O3	1.5658	1.9559		2.3899	2.6273	2.6238	3.3713	2.5085	2.7656	3.4649	2.7605	1.5037	2.1076
C4	3.7552	4.2825	2.3899		1.1039	1.1029	1.1049	2.5939	2.8065	2.8893	3.5392	1.5492	2.2059
H5	4.1090	4.5731	2.6273	1.1039		1.7969	1.7943	2.8429	2.6070	3.2596	3.8234	2.1912	3.1146
H6	4.0016	4.3202	2.6238	1.1029	1.7969		1.7952	3.5450	3.8206	3.8837	4.3694	2.1978	2.5242
H7	4.5773	5.2091	3.3713	1.1049	1.7943	1.7952		2.8436	3.1433	2.6977	3.8626	2.1797	2.5732
C8	2.9352	3.8561	2.5085	2.5939	2.8429	3.5450	2.8436		1.1043	1.1060	1.1018	1.5475	2.1999
H9	3.4105	4.2194	2.7656	2.8065	2.6070	3.8206	3.1433	1.1043		1.7977	1.7950	2.1861	3.1089
H10	3.8935	4.8379	3.4649	2.8893	3.2596	3.8837	2.6977	1.1060	1.7977		1.7955	2.1868	2.5473
H11	2.5579	3.5333	2.7605	3.5392	3.8234	4.3694	3.8626	1.1018	1.7950	1.7955		2.1903	2.5382
C12	2.4210	3.1558	1.5037	1.5492	2.1912	2.1978	2.1797	1.5475	2.1861	2.1868	2.1903		1.1057
H13	2.5233	3.2399	2.1076	2.2059	3.1146	2.5242	2.5732	2.1999	3.1089	2.5473	2.5382	1.1057

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.114	H2	O1	O3	97.134
O3	C12	C4	103.028	O3	C12	C8	110.585
O3	C12	H13	106.746	C4	C12	C8	113.779
C4	C12	H13	111.282	H5	C4	H6	109.025
H5	C4	H7	108.652	H5	C4	C12	110.231
H6	C4	H7	108.803	H6	C4	C12	110.804
H7	C4	C12	109.282	C8	C12	H13	110.927
H9	C8	H10	108.850	H9	C8	H11	108.916
H9	C8	C12	109.925	H10	C8	H11	108.831
H10	C8	C12	109.884	H11	C8	C12	110.401

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

using model chemistry: MP2/SDD

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/SDD

States and conformations

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