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	hartrees
Energy at 0K	-266.014913
Energy at 298.15K	-266.023652
Nuclear repulsion energy	190.441215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3582	3196	44.89
2	A	3488	3112	0.89
3	A	3486	3111	1.08
4	A	3484	3109	0.92
5	A	3481	3106	0.45
6	A	3315	2959	0.73
7	A	3310	2954	1.22
8	A	3298	2943	8.34
9	A	1687	1506	4.19
10	A	1678	1497	0.91
11	A	1675	1495	2.78
12	A	1671	1491	1.13
13	A	1566	1398	0.94
14	A	1546	1380	3.63
15	A	1476	1317	7.77
16	A	1456	1299	13.01
17	A	1427	1273	27.67
18	A	1276	1139	10.77
19	A	1256	1121	9.29
20	A	1209	1079	2.70
21	A	1193	1065	6.53
22	A	1027	917	0.08
23	A	1006	898	1.32
24	A	981	875	0.67
25	A	875	781	0.61
26	A	503	449	1.34
27	A	458	409	0.79
28	A	339	303	0.23
29	A	267	238	0.84
30	A	218	194	9.31
31	A	181	162	1.85
32	A	146	130	49.85
33	A	112	100	2.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.921	-0.172	-0.212
H2	-2.328	0.184	0.678
O3	-0.689	-0.759	0.327
C4	1.721	-0.756	0.031
H5	1.879	-0.739	1.120
H6	1.658	-1.804	-0.301
H7	2.585	-0.281	-0.458
C8	0.445	1.503	0.114
H9	0.624	1.576	1.198
H10	1.247	2.041	-0.414
H11	-0.516	1.985	-0.123
C12	0.411	0.006	-0.341
H13	0.262	-0.029	-1.445

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0411	1.4673	3.6968	4.0659	3.9346	4.5139	2.9171	3.3943	3.8692	2.5754	2.3426	2.5108
H2	1.0411		1.9233	4.2071	4.3293	4.5606	5.0639	3.1220	3.3053	4.1737	2.6770	2.9282	3.3553
O3	1.4673	1.9233		2.4280	2.6870	2.6446	3.4000	2.5387	2.8164	3.4829	2.7851	1.4966	2.1386
C4	3.6968	4.2071	2.4280		1.1006	1.1006	1.1005	2.5965	2.8291	2.8717	3.5415	1.5603	2.1993
H5	4.0659	4.3293	2.6870	1.1006		1.7891	1.7888	2.8453	2.6342	3.2375	3.8339	2.2003	3.1141
H6	3.9346	4.5606	2.6446	1.1006	1.7891		1.7897	3.5469	3.8389	3.8681	4.3717	2.1976	2.5312
H7	4.5139	5.0639	3.4000	1.1005	1.7888	1.7897		2.8443	3.1674	2.6799	3.8550	2.1954	2.5367
C8	2.9171	3.1220	2.5387	2.5965	2.8453	3.5469	2.8443		1.1005	1.1006	1.1006	1.5657	2.1941
H9	3.3943	3.3053	2.8164	2.8291	2.6342	3.8389	3.1674	1.1005		1.7892	1.7920	2.2088	3.1133
H10	3.8692	4.1737	3.4829	2.8717	3.2375	3.8681	2.6799	1.1006	1.7892		1.7877	2.2011	2.5138
H11	2.5754	2.6770	2.7851	3.5415	3.8339	4.3717	3.8550	1.1006	1.7920	1.7877		2.1965	2.5319
C12	2.3426	2.9282	1.4966	1.5603	2.2003	2.1976	2.1954	1.5657	2.2088	2.2011	2.1965		1.1148
H13	2.5108	3.3553	2.1386	2.1993	3.1141	2.5312	2.5367	2.1941	3.1133	2.5138	2.5319	1.1148

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.441	H2	O1	O3	98.701
O3	C12	C4	105.156	O3	C12	C8	111.983
O3	C12	H13	109.088	C4	C12	C8	112.329
C4	C12	H13	109.478	H5	C4	H6	108.746
H5	C4	H7	108.717	H5	C4	C12	110.375
H6	C4	H7	108.802	H6	C4	C12	110.167
H7	C4	C12	109.993	C8	C12	H13	108.720
H9	C8	H10	108.753	H9	C8	H11	108.999
H9	C8	C12	110.665	H10	C8	H11	108.610
H10	C8	C12	110.064	H11	C8	C12	109.708

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

using model chemistry: B3LYP/STO-3G

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	-0.168
2	H	0.166
3	O	-0.124
4	C	-0.224
5	H	0.079
6	H	0.083
7	H	0.079
8	C	-0.229
9	H	0.074
10	H	0.077
11	H	0.078
12	C	0.034
13	H	0.073

	x	y	z	Total
	0.601	1.070	0.510	1.329
CHELPG
AIM
ESP

	x	y	z
x	4.505	-0.288	-0.279
y	-0.288	2.958	0.033
z	-0.279	0.033	2.923

<r²>	135.757
(<r²>)^1/2	11.651

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

using model chemistry: B3LYP/STO-3G

States and conformations

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