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	hartrees
Energy at 0K	-269.427790
Energy at 298.15K	-269.437185
Nuclear repulsion energy	195.645158

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3648	31.47
2	A	3177	3023	16.41
3	A	3172	3018	16.60
4	A	3167	3014	31.97
5	A	3157	3004	13.24
6	A	3082	2933	13.76
7	A	3074	2925	15.95
8	A	3062	2913	25.21
9	A	1531	1456	6.82
10	A	1510	1437	3.01
11	A	1502	1429	2.08
12	A	1496	1423	1.83
13	A	1428	1359	4.04
14	A	1421	1353	30.69
15	A	1398	1330	27.24
16	A	1387	1320	20.77
17	A	1357	1292	28.38
18	A	1206	1148	5.16
19	A	1198	1140	34.95
20	A	1160	1104	11.35
21	A	1007	958	3.64
22	A	962	915	2.89
23	A	936	891	2.88
24	A	928	883	6.10
25	A	842	801	2.37
26	A	512	487	5.30
27	A	472	449	4.62
28	A	352	335	0.49
29	A	293	279	5.51
30	A	269	256	54.56
31	A	233	221	71.40
32	A	209	199	6.58
33	A	139	132	5.78

Atom	x (Å)	y (Å)	z (Å)
O1	-1.891	-0.195	-0.186
H2	-2.247	0.212	0.614
O3	-0.646	-0.706	0.311
C4	1.661	-0.753	0.033
H5	1.822	-0.732	1.114
H6	1.585	-1.794	-0.285
H7	2.529	-0.302	-0.452
C8	0.439	1.468	0.102
H9	0.616	1.540	1.179
H10	1.238	2.006	-0.415
H11	-0.506	1.960	-0.136
C12	0.403	0.013	-0.335
H13	0.236	-0.045	-1.418

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9661	1.4341	3.6022	3.9703	3.8274	4.4292	2.8764	3.3403	3.8318	2.5617	2.3080	2.4621
H2	0.9661		1.8700	4.0672	4.2067	4.4179	4.9207	3.0088	3.2061	4.0521	2.5784	2.8219	3.2187
O3	1.4341	1.8700		2.3246	2.5959	2.5530	3.2908	2.4385	2.7191	3.3808	2.7066	1.4265	2.0503
C4	3.6022	4.0672	2.3246		1.0931	1.0914	1.0921	2.5359	2.7686	2.8269	3.4764	1.5183	2.1541
H5	3.9703	4.2067	2.5959	1.0931		1.7728	1.7714	2.7884	2.5731	3.1895	3.7717	2.1605	3.0661
H6	3.8274	4.4179	2.5530	1.0914	1.7728		1.7741	3.4791	3.7686	3.8182	4.2998	2.1602	2.4832
H7	4.4292	4.9207	3.2908	1.0921	1.7714	1.7741		2.7941	3.1167	2.6446	3.7984	2.1526	2.5020
C8	2.8764	3.0088	2.4385	2.5359	2.7884	3.4791	2.7941		1.0940	1.0929	1.0915	1.5192	2.1537
H9	3.3403	3.2061	2.7191	2.7686	2.5731	3.7686	3.1167	1.0940		1.7727	1.7784	2.1609	3.0661
H10	3.8318	4.0521	3.3808	2.8269	3.1895	3.8182	2.6446	1.0929	1.7727		1.7666	2.1620	2.4931
H11	2.5617	2.5784	2.7066	3.4764	3.7717	4.2998	3.7984	1.0915	1.7784	1.7666		2.1578	2.4925
C12	2.3080	2.8219	1.4265	1.5183	2.1605	2.1602	2.1526	1.5192	2.1609	2.1620	2.1578		1.0976
H13	2.4621	3.2187	2.0503	2.1541	3.0661	2.4832	2.5020	2.1537	3.0661	2.4931	2.4925	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.569	H2	O1	O3	100.543
O3	C12	C4	104.208	O3	C12	C8	111.710
O3	C12	H13	107.935	C4	C12	C8	113.200
C4	C12	H13	109.821	H5	C4	H6	108.490
H5	C4	H7	108.320	H5	C4	C12	110.597
H6	C4	H7	108.680	H6	C4	C12	110.668
H7	C4	C12	110.021	C8	C12	H13	109.732
H9	C8	H10	108.308	H9	C8	H11	108.926
H9	C8	C12	110.515	H10	C8	H11	107.938
H10	C8	C12	110.664	H11	C8	C12	110.414

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

using model chemistry: mPW1PW91/6-31G**

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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Number	Element	Mulliken
1	O	-0.334
2	H	0.343
3	O	-0.316
4	C	-0.410
5	H	0.143
6	H	0.153
7	H	0.138
8	C	-0.408
9	H	0.133
10	H	0.134
11	H	0.140
12	C	0.152
13	H	0.131

	x	y	z	Total
	0.768	1.477	0.634	1.781
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.181
(<r²>)^1/2	11.453

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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