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	hartrees
Energy at 0K	-269.374037
Energy at 298.15K	-269.383408
Nuclear repulsion energy	195.733428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3809	3637	29.62
2	A	3170	3027	16.46
3	A	3165	3022	16.40
4	A	3160	3018	31.06
5	A	3150	3008	14.24
6	A	3075	2936	13.66
7	A	3067	2928	16.04
8	A	3050	2912	25.79
9	A	1521	1452	6.95
10	A	1504	1436	2.29
11	A	1493	1426	1.54
12	A	1487	1420	2.15
13	A	1417	1353	8.15
14	A	1413	1349	25.32
15	A	1384	1321	16.90
16	A	1376	1314	25.22
17	A	1344	1283	33.76
18	A	1197	1143	4.76
19	A	1189	1136	33.20
20	A	1153	1101	11.00
21	A	990	946	3.51
22	A	958	914	3.20
23	A	931	888	2.04
24	A	922	880	6.50
25	A	837	800	2.77
26	A	505	482	5.23
27	A	465	444	4.98
28	A	349	334	0.52
29	A	295	281	2.56
30	A	269	257	39.05
31	A	234	223	92.32
32	A	207	197	2.22
33	A	141	134	5.77

Atom	x (Å)	y (Å)	z (Å)
O1	-1.887	-0.199	-0.185
H2	-2.242	0.198	0.622
O3	-0.638	-0.715	0.308
C4	1.668	-0.740	0.034
H5	1.824	-0.717	1.115
H6	1.602	-1.781	-0.284
H7	2.533	-0.281	-0.448
C8	0.422	1.466	0.103
H9	0.605	1.538	1.179
H10	1.206	2.020	-0.418
H11	-0.535	1.939	-0.126
C12	0.405	0.014	-0.337
H13	0.239	-0.044	-1.420

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9671	1.4389	3.6028	3.9665	3.8325	4.4289	2.8614	3.3302	3.8144	2.5306	2.3076	2.4638
H2	0.9671		1.8721	4.0633	4.1963	4.4173	4.9165	2.9951	3.1951	4.0360	2.5503	2.8213	3.2223
O3	1.4389	1.8721		2.3223	2.5911	2.5503	3.2887	2.4341	2.7170	3.3782	2.6917	1.4271	2.0505
C4	3.6028	4.0633	2.3223		1.0926	1.0910	1.0917	2.5350	2.7621	2.8350	3.4721	1.5167	2.1540
H5	3.9665	4.1963	2.5911	1.0926		1.7725	1.7710	2.7852	2.5639	3.1974	3.7628	2.1576	3.0645
H6	3.8325	4.4173	2.5503	1.0910	1.7725		1.7737	3.4772	3.7620	3.8247	4.2933	2.1584	2.4829
H7	4.4289	4.9165	3.2887	1.0917	1.7710	1.7737		2.7954	3.1098	2.6565	3.8004	2.1509	2.5025
C8	2.8614	2.9951	2.4341	2.5350	2.7852	3.4772	2.7954		1.0936	1.0925	1.0912	1.5173	2.1526
H9	3.3302	3.1951	2.7170	2.7621	2.5639	3.7620	3.1098	1.0936		1.7726	1.7785	2.1584	3.0643
H10	3.8144	4.0360	3.3782	2.8350	3.1974	3.8247	2.6565	1.0925	1.7726		1.7671	2.1616	2.4904
H11	2.5306	2.5503	2.6917	3.4721	3.7628	4.2933	3.8004	1.0912	1.7785	1.7671		2.1525	2.4911
C12	2.3076	2.8213	1.4271	1.5167	2.1576	2.1584	2.1509	1.5173	2.1584	2.1616	2.1525		1.0973
H13	2.4638	3.2223	2.0505	2.1540	3.0645	2.4829	2.5025	2.1526	3.0643	2.4904	2.4911	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.252	H2	O1	O3	100.331
O3	C12	C4	104.119	O3	C12	C8	111.484
O3	C12	H13	107.929	C4	C12	C8	113.337
C4	C12	H13	109.937	H5	C4	H6	108.525
H5	C4	H7	108.345	H5	C4	C12	110.504
H6	C4	H7	108.707	H6	C4	C12	110.669
H7	C4	C12	110.029	C8	C12	H13	109.790
H9	C8	H10	108.357	H9	C8	H11	108.982
H9	C8	C12	110.465	H10	C8	H11	108.040
H10	C8	C12	110.790	H11	C8	C12	110.140

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

using model chemistry: B1B95/6-31G**

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	-0.330
2	H	0.340
3	O	-0.312
4	C	-0.375
5	H	0.132
6	H	0.142
7	H	0.128
8	C	-0.372
9	H	0.122
10	H	0.123
11	H	0.129
12	C	0.154
13	H	0.121

	x	y	z	Total
	0.760	1.454	0.644	1.763
CHELPG
AIM
ESP

	x	y	z
x	7.339	-0.349	-0.090
y	-0.349	5.905	0.053
z	-0.090	0.053	5.506

<r²>	130.927
(<r²>)^1/2	11.442

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

using model chemistry: B1B95/6-31G**

States and conformations

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