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	hartrees
Energy at 0K	-269.306693
Energy at 298.15K	-269.316086
HF Energy	-269.306693
Nuclear repulsion energy	195.987041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3815	3667	36.54
2	A	3143	3021	16.51
3	A	3136	3014	17.21
4	A	3134	3012	31.87
5	A	3122	3000	12.87
6	A	3057	2938	14.18
7	A	3048	2929	16.40
8	A	3030	2913	21.38
9	A	1508	1449	7.97
10	A	1488	1430	4.04
11	A	1480	1423	2.05
12	A	1474	1416	2.17
13	A	1410	1355	1.08
14	A	1401	1346	31.62
15	A	1391	1337	40.50
16	A	1374	1321	12.90
17	A	1348	1296	21.45
18	A	1197	1150	3.65
19	A	1186	1140	32.56
20	A	1150	1105	12.55
21	A	1002	963	3.48
22	A	953	916	3.77
23	A	929	893	2.70
24	A	921	885	7.42
25	A	837	805	2.85
26	A	511	491	5.32
27	A	471	453	4.42
28	A	352	339	0.46
29	A	292	281	6.21
30	A	261	251	62.24
31	A	230	221	54.76
32	A	203	195	4.11
33	A	139	133	5.34

Atom	x (Å)	y (Å)	z (Å)
O1	-1.946	-0.059	-0.279
H2	-2.633	0.242	0.325
O3	-0.803	-0.090	0.524
C4	1.253	-1.212	0.009
H5	1.551	-1.217	1.058
H6	0.716	-2.136	-0.205
H7	2.151	-1.177	-0.609
C8	1.093	1.311	0.019
H9	1.388	1.343	1.069
H10	1.988	1.399	-0.598
H11	0.443	2.162	-0.187
C12	0.375	-0.001	-0.277
H13	0.060	-0.015	-1.320

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9633	1.3965	3.4125	3.9185	3.3767	4.2597	3.3466	3.8593	4.2075	3.2630	2.3212	2.2603
H2	0.9633		1.8705	4.1616	4.4915	4.1414	5.0772	3.8887	4.2350	4.8527	3.6623	3.0773	3.1664
O3	1.3965	1.8705		2.3985	2.6641	2.6502	3.3457	2.4114	2.6745	3.3568	2.6708	1.4275	2.0373
C4	3.4125	4.1616	2.3985		1.0907	1.0905	1.0906	2.5285	2.7697	2.7791	3.4760	1.5236	2.1500
H5	3.9185	4.4915	2.6641	1.0907		1.7713	1.7724	2.7721	2.5660	3.1269	3.7687	2.1558	3.0535
H6	3.3767	4.1414	2.6502	1.0905	1.7713		1.7735	3.4754	3.7659	3.7774	4.3073	2.1639	2.4843
H7	4.2597	5.0772	3.3457	1.0906	1.7724	1.7735		2.7760	3.1222	2.5806	3.7746	2.1564	2.4959
C8	3.3466	3.8887	2.4114	2.5285	2.7721	3.4754	2.7760		1.0907	1.0909	1.0908	1.5248	2.1494
H9	3.8593	4.2350	2.6745	2.7697	2.5660	3.7659	3.1222	1.0907		1.7723	1.7727	2.1551	3.0520
H10	4.2075	4.8527	3.3568	2.7791	3.1269	3.7774	2.5806	1.0909	1.7723		1.7723	2.1596	2.4977
H11	3.2630	3.6623	2.6708	3.4760	3.7687	4.3073	3.7746	1.0908	1.7727	1.7723		2.1659	2.4841
C12	2.3212	3.0773	1.4275	1.5236	2.1558	2.1639	2.1564	1.5248	2.1551	2.1596	2.1659		1.0892
H13	2.2603	3.1664	2.0373	2.1500	3.0535	2.4843	2.4959	2.1494	3.0520	2.4977	2.4841	1.0892

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	110.555	H2	O1	O3	103.340
O3	C12	C4	108.685	O3	C12	C8	109.489
O3	C12	H13	107.336	C4	C12	C8	112.087
C4	C12	H13	109.625	H5	C4	H6	108.602
H5	C4	H7	108.690	H5	C4	C12	110.000
H6	C4	H7	108.805	H6	C4	C12	110.652
H7	C4	C12	110.046	C8	C12	H13	109.499
H9	C8	H10	108.664	H9	C8	H11	108.703
H9	C8	C12	109.859	H10	C8	H11	108.652
H10	C8	C12	110.202	H11	C8	C12	110.713

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

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.230
2	H	0.227
3	O	-0.191
4	C	-0.288
5	H	0.094
6	H	0.109
7	H	0.092
8	C	-0.311
9	H	0.093
10	H	0.095
11	H	0.102
12	C	0.139
13	H	0.068

	x	y	z	Total
	0.805	1.443	0.525	1.734
CHELPG
AIM
ESP

	x	y	z
x	8.175	-0.382	-0.041
y	-0.382	6.894	0.060
z	-0.041	0.060	6.231

<r²>	131.317
(<r²>)^1/2	11.459

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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