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	hartrees
Energy at 0K	-268.022803
Energy at 298.15K	-268.031916
Nuclear repulsion energy	193.583265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3491	3420	22.02
2	A	3107	3044	9.50
3	A	3099	3036	6.74
4	A	3094	3031	21.53
5	A	3084	3022	10.36
6	A	2999	2938	9.67
7	A	2989	2929	14.47
8	A	2972	2912	19.12
9	A	1492	1461	15.91
10	A	1470	1441	3.26
11	A	1462	1433	9.67
12	A	1452	1423	4.96
13	A	1389	1360	18.02
14	A	1370	1343	49.27
15	A	1361	1333	5.71
16	A	1326	1300	0.79
17	A	1254	1228	66.76
18	A	1192	1168	14.89
19	A	1168	1145	14.16
20	A	1135	1112	22.35
21	A	957	937	0.93
22	A	931	912	1.55
23	A	913	895	3.45
24	A	874	857	9.64
25	A	812	796	3.49
26	A	482	473	8.24
27	A	462	452	4.42
28	A	341	334	2.79
29	A	274	268	2.88
30	A	253	248	2.90
31	A	201	197	1.91
32	A	162	158	112.08
33	A	135	132	61.13

Atom	x (Å)	y (Å)	z (Å)
O1	-1.914	-0.161	-0.197
H2	-2.384	-0.064	0.674
O3	-0.611	-0.745	0.303
C4	1.686	-0.720	0.029
H5	1.824	-0.702	1.125
H6	1.636	-1.770	-0.302
H7	2.562	-0.239	-0.439
C8	0.405	1.458	0.121
H9	0.627	1.509	1.202
H10	1.150	2.068	-0.419
H11	-0.597	1.882	-0.062
C12	0.431	0.028	-0.347
H13	0.256	-0.027	-1.441

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9950	1.5134	3.6507	4.0023	3.8987	4.4833	2.8462	3.3479	3.7954	2.4344	2.3573	2.5048
H2	0.9950		1.9354	4.1731	4.2804	4.4745	5.0728	3.2251	3.4385	4.2694	2.7425	2.9959	3.3832
O3	1.5134	1.9354		2.3138	2.5707	2.5423	3.2977	2.4332	2.7249	3.3965	2.6524	1.4511	2.0761
C4	3.6507	4.1731	2.3138		1.1043	1.1020	1.1031	2.5284	2.7321	2.8739	3.4625	1.5087	2.1653
H5	4.0023	4.2804	2.5707	1.1043		1.7922	1.7896	2.7726	2.5152	3.2416	3.7344	2.1541	3.0823
H6	3.8987	4.4745	2.5423	1.1020	1.7922		1.7941	3.4801	3.7455	3.8697	4.2865	2.1640	2.4975
H7	4.4833	5.0728	3.2977	1.1031	1.7896	1.7941		2.8011	3.0808	2.7049	3.8234	2.1497	2.5235
C8	2.8462	3.2251	2.4332	2.5284	2.7726	3.4801	2.8011		1.1053	1.1036	1.1030	1.5053	2.1606
H9	3.3479	3.4385	2.7249	2.7321	2.5152	3.7455	3.0808	1.1053		1.7924	1.7990	2.1527	3.0800
H10	3.7954	4.2694	3.3965	2.8739	3.2416	3.8697	2.7049	1.1036	1.7924		1.7925	2.1645	2.4967
H11	2.4344	2.7425	2.6524	3.4625	3.7344	4.2865	3.8234	1.1030	1.7990	1.7925		2.1391	2.5047
C12	2.3573	2.9959	1.4511	1.5087	2.1541	2.1640	2.1497	1.5053	2.1527	2.1645	2.1391		1.1095
H13	2.5048	3.3832	2.0761	2.1653	3.0823	2.4975	2.5235	2.1606	3.0800	2.4967	2.5047	1.1095

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.329	H2	O1	O3	98.893
O3	C12	C4	102.820	O3	C12	C8	110.765
O3	C12	H13	107.603	C4	C12	C8	114.045
C4	C12	H13	110.665	H5	C4	H6	108.642
H5	C4	H7	108.334	H5	C4	C12	110.089
H6	C4	H7	108.898	H6	C4	C12	111.011
H7	C4	C12	109.809	C8	C12	H13	110.527
H9	C8	H10	108.478	H9	C8	H11	109.106
H9	C8	C12	110.155	H10	C8	H11	108.651
H10	C8	C12	111.192	H11	C8	C12	109.217

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

using model chemistry: LSDA/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	-0.391
2	H	0.396
3	O	-0.302
4	C	-0.505
5	H	0.179
6	H	0.191
7	H	0.178
8	C	-0.496
9	H	0.164
10	H	0.165
11	H	0.184
12	C	0.059
13	H	0.179

	x	y	z	Total
	0.732	1.168	0.892	1.642
CHELPG
AIM
ESP

	x	y	z
x	7.775	-0.301	-0.221
y	-0.301	5.745	-0.098
z	-0.221	-0.098	5.574

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31G

States and conformations

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