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	hartrees
Energy at 0K	-269.189412
Energy at 298.15K	-269.198765
HF Energy	-268.937467
Nuclear repulsion energy	194.479043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3731	3541	29.21
2	A	3179	3018	20.85
3	A	3178	3017	17.01
4	A	3169	3008	37.75
5	A	3157	2996	13.54
6	A	3092	2935	14.27
7	A	3084	2928	16.91
8	A	3080	2924	21.01
9	A	1563	1484	6.67
10	A	1545	1466	2.17
11	A	1538	1460	2.38
12	A	1531	1453	1.69
13	A	1458	1384	7.17
14	A	1448	1374	21.78
15	A	1416	1344	6.79
16	A	1399	1328	6.88
17	A	1366	1297	63.93
18	A	1226	1164	5.79
19	A	1202	1141	27.63
20	A	1169	1109	11.04
21	A	975	925	2.02
22	A	968	918	2.38
23	A	950	902	2.10
24	A	912	866	7.40
25	A	836	793	4.48
26	A	503	478	5.99
27	A	475	450	4.37
28	A	354	336	0.65
29	A	292	277	3.53
30	A	261	247	16.39
31	A	223	212	89.26
32	A	212	201	28.76
33	A	138	131	5.72

Atom	x (Å)	y (Å)	z (Å)
O1	-1.959	-0.059	-0.283
H2	-2.645	0.241	0.337
O3	-0.803	-0.088	0.530
C4	1.257	-1.222	0.009
H5	1.554	-1.230	1.060
H6	0.713	-2.145	-0.205
H7	2.157	-1.194	-0.609
C8	1.100	1.319	0.019
H9	1.394	1.353	1.070
H10	1.998	1.410	-0.598
H11	0.447	2.171	-0.189
C12	0.379	-0.000	-0.281
H13	0.065	-0.015	-1.325

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9723	1.4132	3.4315	3.9384	3.3905	4.2822	3.3680	3.8811	4.2320	3.2812	2.3382	2.2765
H2	0.9723		1.8811	4.1796	4.5070	4.1548	5.1007	3.9096	4.2524	4.8778	3.6820	3.0955	3.1892
O3	1.4132	1.8811		2.4077	2.6715	2.6584	3.3589	2.4212	2.6823	3.3704	2.6797	1.4355	2.0491
C4	3.4315	4.1796	2.4077		1.0927	1.0926	1.0929	2.5459	2.7887	2.8007	3.4936	1.5319	2.1581
H5	3.9384	4.5070	2.6715	1.0927		1.7736	1.7757	2.7906	2.5878	3.1488	3.7878	2.1656	3.0633
H6	3.3905	4.1548	2.6584	1.0926	1.7736		1.7765	3.4931	3.7853	3.8006	4.3242	2.1721	2.4929
H7	4.2822	5.1007	3.3589	1.0929	1.7757	1.7765		2.7978	3.1450	2.6085	3.7978	2.1670	2.5065
C8	3.3680	3.9096	2.4212	2.5459	2.7906	3.4931	2.7978		1.0927	1.0931	1.0929	1.5331	2.1578
H9	3.8811	4.2524	2.6823	2.7887	2.5878	3.7853	3.1450	1.0927		1.7755	1.7748	2.1650	3.0620
H10	4.2320	4.8778	3.3704	2.8007	3.1488	3.8006	2.6085	1.0931	1.7755		1.7755	2.1703	2.5088
H11	3.2812	3.6820	2.6797	3.4936	3.7878	4.3242	3.7978	1.0929	1.7748	1.7755		2.1741	2.4928
C12	2.3382	3.0955	1.4355	1.5319	2.1656	2.1721	2.1670	1.5331	2.1650	2.1703	2.1741		1.0908
H13	2.2765	3.1892	2.0491	2.1581	3.0633	2.4929	2.5065	2.1578	3.0620	2.5088	2.4928	1.0908

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	110.327	H2	O1	O3	102.530
O3	C12	C4	108.423	O3	C12	C8	109.251
O3	C12	H13	107.625	C4	C12	C8	112.334
C4	C12	H13	109.599	H5	C4	H6	108.506
H5	C4	H7	108.673	H5	C4	C12	110.077
H6	C4	H7	108.757	H6	C4	C12	110.599
H7	C4	C12	110.179	C8	C12	H13	109.490
H9	C8	H10	108.640	H9	C8	H11	108.593
H9	C8	C12	109.947	H10	C8	H11	108.619
H10	C8	C12	110.340	H11	C8	C12	110.649

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

using model chemistry: B2PLYP/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	-0.435
2	H	0.433
3	O	-0.340
4	C	-0.483
5	H	0.164
6	H	0.175
7	H	0.158
8	C	-0.483
9	H	0.154
10	H	0.154
11	H	0.168
12	C	0.182
13	H	0.153

	x	y	z
x	7.251	-0.328	-0.095
y	-0.328	5.712	0.030
z	-0.095	0.030	5.401

<r²>	132.626
(<r²>)^1/2	11.516

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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