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	hartrees
Energy at 0K	-267.954268
Energy at 298.15K	-267.963961
Nuclear repulsion energy	197.212627

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4150	3771	70.24
2	A	3251	2953	44.29
3	A	3248	2950	29.68
4	A	3241	2945	87.50
5	A	3226	2931	10.46
6	A	3191	2899	13.09
7	A	3173	2883	23.07
8	A	3165	2875	19.43
9	A	1631	1482	6.85
10	A	1612	1464	2.36
11	A	1605	1458	1.83
12	A	1599	1453	1.56
13	A	1557	1414	14.54
14	A	1541	1400	32.68
15	A	1537	1396	37.66
16	A	1503	1366	22.26
17	A	1480	1345	10.85
18	A	1296	1178	4.71
19	A	1288	1170	44.91
20	A	1241	1128	9.21
21	A	1192	1083	3.48
22	A	1026	932	11.22
23	A	1009	917	5.97
24	A	1002	910	9.00
25	A	887	806	3.31
26	A	551	501	6.99
27	A	503	457	5.31
28	A	378	343	0.44
29	A	319	290	3.19
30	A	272	247	16.20
31	A	232	211	91.71
32	A	217	198	50.37
33	A	143	130	6.13

Atom	x (Å)	y (Å)	z (Å)
O1	-1.871	-0.186	-0.188
H2	-2.293	0.172	0.575
O3	-0.672	-0.659	0.317
C4	1.636	-0.790	0.032
H5	1.800	-0.779	1.105
H6	1.529	-1.820	-0.288
H7	2.508	-0.364	-0.454
C8	0.480	1.466	0.098
H9	0.639	1.539	1.171
H10	1.308	1.957	-0.405
H11	-0.428	1.999	-0.157
C12	0.394	0.008	-0.328
H13	0.218	-0.050	-1.398

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9425	1.3839	3.5649	3.9369	3.7737	4.3900	2.8877	3.3353	3.8397	2.6182	2.2778	2.4178
H2	0.9425		1.8398	4.0812	4.2358	4.3959	4.9388	3.0974	3.2902	4.1370	2.7112	2.8399	3.2012
O3	1.3839	1.8398		2.3290	2.5977	2.5613	3.2850	2.4273	2.6984	3.3591	2.7106	1.4137	2.0257
C4	3.5649	4.0812	2.3290		1.0857	1.0839	1.0853	2.5360	2.7779	2.8007	3.4748	1.5192	2.1452
H5	3.9369	4.2358	2.5977	1.0857		1.7600	1.7613	2.7924	2.5937	3.1633	3.7783	2.1565	3.0495
H6	3.7737	4.3959	2.5613	1.0839	1.7600		1.7625	3.4716	3.7693	3.7855	4.2937	2.1526	2.4668
H7	4.3900	4.9388	3.2850	1.0853	1.7613	1.7625		2.7864	3.1227	2.6127	3.7801	2.1494	2.4964
C8	2.8877	3.0974	2.4273	2.5360	2.7924	3.4716	2.7864		1.0867	1.0860	1.0836	1.5216	2.1466
H9	3.3353	3.2902	2.6984	2.7779	2.5937	3.7693	3.1227	1.0867		1.7619	1.7647	2.1568	3.0502
H10	3.8397	4.1370	3.3591	2.8007	3.1633	3.7855	2.6127	1.0860	1.7619		1.7545	2.1534	2.4905
H11	2.6182	2.7112	2.7106	3.4748	3.7783	4.2937	3.7801	1.0836	1.7647	1.7545		2.1606	2.4813
C12	2.2778	2.8399	1.4137	1.5192	2.1565	2.1526	2.1494	1.5216	2.1568	2.1534	2.1606		1.0858
H13	2.4178	3.2012	2.0257	2.1452	3.0495	2.4668	2.4964	2.1466	3.0502	2.4905	2.4813	1.0858

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	109.008	H2	O1	O3	102.872
O3	C12	C4	105.079	O3	C12	C8	111.517
O3	C12	H13	107.558	C4	C12	C8	113.023
C4	C12	H13	109.748	H5	C4	H6	108.429
H5	C4	H7	108.445	H5	C4	C12	110.654
H6	C4	H7	108.690	H6	C4	C12	110.452
H7	C4	C12	110.110	C8	C12	H13	109.698
H9	C8	H10	108.382	H9	C8	H11	108.805
H9	C8	C12	110.453	H10	C8	H11	107.940
H10	C8	C12	110.232	H11	C8	C12	110.949

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

using model chemistry: HF/6-311G**

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	-0.283
2	H	0.277
3	O	-0.309
4	C	-0.240
5	H	0.096
6	H	0.110
7	H	0.091
8	C	-0.240
9	H	0.089
10	H	0.091
11	H	0.103
12	C	0.120
13	H	0.094

	x	y	z	Total
	0.722	1.500	0.564	1.758
CHELPG
AIM
ESP

	x	y	z
x	7.185	-0.377	-0.025
y	-0.377	5.892	0.031
z	-0.025	0.031	5.489

<r²>	130.675
(<r²>)^1/2	11.431

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

using model chemistry: HF/6-311G**

States and conformations

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