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	hartrees
Energy at 0K	-269.241544
Energy at 298.15K	-269.250726
Nuclear repulsion energy	193.544131

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3659	3626	28.15
2	A	3066	3038	17.28
3	A	3058	3030	17.68
4	A	3056	3028	33.25
5	A	3044	3016	15.89
6	A	2980	2953	14.81
7	A	2970	2943	17.78
8	A	2942	2915	26.81
9	A	1465	1451	8.39
10	A	1445	1432	3.37
11	A	1435	1422	3.82
12	A	1427	1414	2.88
13	A	1357	1345	8.35
14	A	1347	1335	30.55
15	A	1326	1314	1.46
16	A	1314	1302	16.97
17	A	1281	1269	43.48
18	A	1154	1143	4.03
19	A	1135	1125	24.91
20	A	1104	1094	14.20
21	A	920	911	2.18
22	A	900	892	0.30
23	A	878	870	5.22
24	A	860	853	9.38
25	A	801	793	3.88
26	A	485	481	5.92
27	A	457	453	4.24
28	A	340	337	0.49
29	A	278	276	4.31
30	A	260	258	49.76
31	A	218	216	71.98
32	A	194	192	4.19
33	A	137	136	5.44

Atom	x (Å)	y (Å)	z (Å)
O1	-1.924	-0.194	-0.186
H2	-2.258	0.214	0.635
O3	-0.640	-0.721	0.310
C4	1.676	-0.756	0.034
H5	1.831	-0.741	1.124
H6	1.601	-1.802	-0.295
H7	2.552	-0.296	-0.447
C8	0.441	1.478	0.104
H9	0.623	1.547	1.189
H10	1.236	2.033	-0.418
H11	-0.518	1.961	-0.130
C12	0.415	0.018	-0.340
H13	0.247	-0.041	-1.432

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9760	1.4737	3.6500	4.0137	3.8755	4.4846	2.9107	3.3774	3.8725	2.5737	2.3531	2.5068
H2	0.9760		1.8971	4.0965	4.2273	4.4522	4.9570	3.0275	3.2223	4.0775	2.5816	2.8519	3.2572
O3	1.4737	1.8971		2.3327	2.6012	2.5604	3.3080	2.4590	2.7409	3.4105	2.7207	1.4424	2.0690
C4	3.6500	4.0965	2.3327		1.1009	1.0990	1.1000	2.5534	2.7838	2.8587	3.4963	1.5261	2.1682
H5	4.0137	4.2273	2.6012	1.1009		1.7863	1.7849	2.8095	2.5885	3.2283	3.7933	2.1729	3.0867
H6	3.8755	4.4522	2.5604	1.0990	1.7863		1.7872	3.5016	3.7917	3.8536	4.3219	2.1726	2.4952
H7	4.4846	4.9570	3.3080	1.1000	1.7849	1.7872		2.8123	3.1306	2.6752	3.8243	2.1630	2.5199
C8	2.9107	3.0275	2.4590	2.5534	2.8095	3.5016	2.8123		1.1020	1.1010	1.0993	1.5263	2.1688
H9	3.3774	3.2223	2.7409	2.7838	2.5885	3.7917	3.1306	1.1020		1.7873	1.7918	2.1724	3.0873
H10	3.8725	4.0775	3.4105	2.8587	3.2283	3.8536	2.6752	1.1010	1.7873		1.7793	2.1770	2.5112
H11	2.5737	2.5816	2.7207	3.4963	3.7933	4.3219	3.8243	1.0993	1.7918	1.7793		2.1659	2.5078
C12	2.3531	2.8519	1.4424	1.5261	2.1729	2.1726	2.1630	1.5263	2.1724	2.1770	2.1659		1.1063
H13	2.5068	3.2572	2.0690	2.1682	3.0867	2.4952	2.5199	2.1688	3.0873	2.5112	2.5078	1.1063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.594	H2	O1	O3	99.497
O3	C12	C4	103.559	O3	C12	C8	111.821
O3	C12	H13	107.814	C4	C12	C8	113.553
C4	C12	H13	109.887	H5	C4	H6	108.583
H5	C4	H7	108.384	H5	C4	C12	110.576
H6	C4	H7	108.730	H6	C4	C12	110.661
H7	C4	C12	109.848	C8	C12	H13	109.915
H9	C8	H10	108.442	H9	C8	H11	108.974
H9	C8	C12	110.451	H10	C8	H11	107.931
H10	C8	C12	110.873	H11	C8	C12	110.101

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

using model chemistry: PBEPBE/6-311G**

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	-0.248
2	H	0.261
3	O	-0.234
4	C	-0.330
5	H	0.126
6	H	0.139
7	H	0.126
8	C	-0.329
9	H	0.117
10	H	0.120
11	H	0.124
12	C	0.000
13	H	0.130

	x	y	z	Total
	0.794	1.415	0.609	1.733
CHELPG
AIM
ESP

	x	y	z
x	8.240	-0.393	-0.103
y	-0.393	6.771	0.053
z	-0.103	0.053	6.139

<r²>	133.979
(<r²>)^1/2	11.575

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

using model chemistry: PBEPBE/6-311G**

States and conformations

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