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	hartrees
Energy at 0K	-269.158901
Energy at 298.15K	-269.168089
Nuclear repulsion energy	193.416151

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3583	3524	15.21
2	A	3085	3034	16.32
3	A	3076	3026	17.35
4	A	3074	3024	31.83
5	A	3063	3012	14.34
6	A	2996	2947	13.85
7	A	2986	2937	16.72
8	A	2957	2908	29.80
9	A	1495	1470	7.00
10	A	1476	1451	2.84
11	A	1468	1444	2.71
12	A	1460	1436	2.28
13	A	1383	1360	6.68
14	A	1372	1350	27.23
15	A	1348	1326	2.65
16	A	1337	1315	20.36
17	A	1303	1282	40.16
18	A	1169	1150	4.60
19	A	1152	1133	29.28
20	A	1118	1099	11.98
21	A	933	918	1.68
22	A	910	895	0.31
23	A	893	878	4.69
24	A	878	863	9.15
25	A	809	796	2.70
26	A	487	479	5.20
27	A	455	448	4.23
28	A	337	332	0.47
29	A	281	276	8.38
30	A	262	258	45.69
31	A	225	222	67.57
32	A	203	200	3.78
33	A	138	135	5.54

Atom	x (Å)	y (Å)	z (Å)
O1	-1.922	-0.198	-0.186
H2	-2.241	0.238	0.636
O3	-0.640	-0.726	0.310
C4	1.679	-0.752	0.034
H5	1.839	-0.729	1.125
H6	1.609	-1.803	-0.289
H7	2.554	-0.290	-0.454
C8	0.436	1.479	0.103
H9	0.627	1.552	1.189
H10	1.228	2.036	-0.426
H11	-0.528	1.961	-0.124
C12	0.411	0.016	-0.340
H13	0.246	-0.041	-1.435

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9833	1.4727	3.6501	4.0186	3.8803	4.4845	2.9077	3.3833	3.8689	2.5702	2.3476	2.5070
H2	0.9833		1.8972	4.0881	4.2224	4.4551	4.9455	2.9987	3.2029	4.0492	2.5456	2.8348	3.2487
O3	1.4727	1.8972		2.3357	2.6097	2.5648	3.3125	2.4619	2.7503	3.4144	2.7240	1.4414	2.0737
C4	3.6501	4.0881	2.3357		1.1035	1.1018	1.1026	2.5544	2.7836	2.8609	3.5010	1.5291	2.1714
H5	4.0186	4.2224	2.6097	1.1035		1.7902	1.7880	2.8088	2.5844	3.2291	3.7954	2.1782	3.0930
H6	3.8803	4.4551	2.5648	1.1018	1.7902		1.7911	3.5070	3.7952	3.8600	4.3317	2.1789	2.5050
H7	4.4845	4.9455	3.3125	1.1026	1.7880	1.7911		2.8147	3.1311	2.6770	3.8307	2.1675	2.5196
C8	2.9077	2.9987	2.4619	2.5544	2.8088	3.5070	2.8147		1.1045	1.1035	1.1021	1.5287	2.1710
H9	3.3833	3.2029	2.7503	2.7836	2.5844	3.7952	3.1311	1.1045		1.7900	1.7959	2.1780	3.0932
H10	3.8689	4.0492	3.4144	2.8609	3.2291	3.8600	2.6770	1.1035	1.7900		1.7838	2.1805	2.5091
H11	2.5702	2.5456	2.7240	3.5010	3.7954	4.3317	3.8307	1.1021	1.7959	1.7838		2.1707	2.5156
C12	2.3476	2.8348	1.4414	1.5291	2.1782	2.1789	2.1675	1.5287	2.1780	2.1805	2.1707		1.1085
H13	2.5070	3.2487	2.0737	2.1714	3.0930	2.5050	2.5196	2.1710	3.0932	2.5091	2.5156	1.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.326	H2	O1	O3	99.212
O3	C12	C4	103.641	O3	C12	C8	111.932
O3	C12	H13	108.118	C4	C12	C8	113.307
C4	C12	H13	109.798	H5	C4	H6	108.543
H5	C4	H7	108.291	H5	C4	C12	110.623
H6	C4	H7	108.693	H6	C4	C12	110.783
H7	C4	C12	109.843	C8	C12	H13	109.791
H9	C8	H10	108.329	H9	C8	H11	108.951
H9	C8	C12	110.576	H10	C8	H11	107.950
H10	C8	C12	110.825	H11	C8	C12	110.137

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

using model chemistry: PBEPBEultrafine/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	-0.396
2	H	0.402
3	O	-0.279
4	C	-0.505
5	H	0.169
6	H	0.179
7	H	0.167
8	C	-0.503
9	H	0.158
10	H	0.160
11	H	0.165
12	C	0.135
13	H	0.148

	x	y	z	Total
	0.809	1.435	0.651	1.771
CHELPG
AIM
ESP

	x	y	z
x	7.637	-0.344	-0.114
y	-0.344	6.080	0.066
z	-0.114	0.066	5.612

<r²>	133.639
(<r²>)^1/2	11.560

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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