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	hartrees
Energy at 0K	-53.575352
Energy at 298.15K	-53.584324
Nuclear repulsion energy	110.736948

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3620	3528	19.82
2	A	3111	3032	25.84
3	A	3101	3022	44.44
4	A	3091	3012	59.98
5	A	3078	2999	19.16
6	A	3015	2938	22.58
7	A	3001	2925	27.87
8	A	2995	2918	23.19
9	A	1531	1492	12.04
10	A	1512	1474	2.92
11	A	1509	1470	5.59
12	A	1498	1460	3.30
13	A	1435	1398	11.22
14	A	1420	1384	19.50
15	A	1382	1347	16.62
16	A	1365	1330	0.60
17	A	1303	1270	68.17
18	A	1203	1173	14.63
19	A	1156	1127	20.72
20	A	1141	1112	18.73
21	A	962	937	0.83
22	A	951	927	0.52
23	A	926	902	5.89
24	A	885	863	8.43
25	A	786	765	9.63
26	A	473	461	8.43
27	A	446	435	9.21
28	A	340	331	1.09
29	A	267	260	4.76
30	A	219	213	0.78
31	A	185	181	0.20
32	A	134	130	47.48
33	A	100	97	127.43

Atom	x (Å)	y (Å)	z (Å)
O1	1.954	-0.027	0.155
H2	2.606	-0.703	-0.144
O3	0.677	-0.687	-0.350
C4	-1.671	-0.839	-0.004
H5	-1.842	-0.847	-1.087
H6	-1.543	-1.871	0.341
H7	-2.558	-0.414	0.484
C8	-0.533	1.480	-0.123
H9	-0.764	1.525	-1.195
H10	-1.329	2.000	0.429
H11	0.413	2.002	0.054
C12	-0.434	0.016	0.344
H13	-0.217	-0.035	1.421

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9856	1.5232	3.7179	4.0771	3.9575	4.5403	2.9212	3.4086	3.8676	2.5497	2.3959	2.5134
H2	0.9856		1.9396	4.2813	4.5490	4.3373	5.2100	3.8234	4.1742	4.8077	3.4876	3.1618	3.2966
O3	1.5232	1.9396		2.3785	2.6297	2.6092	3.3523	2.4927	2.7724	3.4426	2.7319	1.4872	2.0889
C4	3.7179	4.2813	2.3785		1.0970	1.0959	1.0978	2.5857	2.7986	2.8919	3.5233	1.5429	2.1886
H5	4.0771	4.5490	2.6297	1.0970		1.7822	1.7803	2.8389	2.6085	3.2664	3.8082	2.1853	3.0972
H6	3.9575	4.3373	2.6092	1.0959	1.7822		1.7818	3.5307	3.8083	3.8783	4.3481	2.1883	2.5094
H7	4.5403	5.2100	3.3523	1.0978	1.7803	1.7818		2.8383	3.1305	2.7096	3.8530	2.1713	2.5498
C8	2.9212	3.8234	2.4927	2.5857	2.8389	3.5307	2.8383		1.0977	1.0989	1.0945	1.5405	2.1864
H9	3.4086	4.1742	2.7724	2.7986	2.6085	3.8083	3.1305	1.0977		1.7836	1.7808	2.1815	3.0952
H10	3.8676	4.8077	3.4426	2.8919	3.2664	3.8783	2.7096	1.0989	1.7836		1.7812	2.1784	2.5223
H11	2.5497	3.4876	2.7319	3.5233	3.8082	4.3481	3.8530	1.0945	1.7808	1.7812		2.1787	2.5328
C12	2.3959	3.1618	1.4872	1.5429	2.1853	2.1883	2.1713	1.5405	2.1815	2.1784	2.1787		1.0997
H13	2.5134	3.2966	2.0889	2.1886	3.0972	2.5094	2.5498	2.1864	3.0952	2.5223	2.5328	1.0997

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.470	H2	O1	O3	99.018
O3	C12	C4	103.423	O3	C12	C8	110.818
O3	C12	H13	106.750	C4	C12	C8	113.984
C4	C12	H13	110.712	H5	C4	H6	108.725
H5	C4	H7	108.415	H5	C4	C12	110.617
H6	C4	H7	108.637	H6	C4	C12	110.920
H7	C4	C12	109.465	C8	C12	H13	110.701
H9	C8	H10	108.582	H9	C8	H11	108.651
H9	C8	C12	110.438	H10	C8	H11	108.595
H10	C8	C12	110.120	H11	C8	C12	110.402

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

using model chemistry: B3LYP/CEP-121G

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	-0.357
2	H	0.344
3	O	-0.227
4	C	-0.493
5	H	0.157
6	H	0.165
7	H	0.150
8	C	-0.493
9	H	0.144
10	H	0.135
11	H	0.185
12	C	0.161
13	H	0.128

	x	y	z	Total
	-0.620	-0.332	0.349	0.785
CHELPG
AIM
ESP

	x	y	z
x	8.611	0.091	0.053
y	0.091	6.568	0.214
z	0.053	0.214	5.805

<r²>	115.631
(<r²>)^1/2	10.753

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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