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	hartrees
Energy at 0K	-265.879112
Energy at 298.15K	-265.887661
Nuclear repulsion energy	188.096420

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3379	3126	2.75
2	A	3376	3124	2.63
3	A	3375	3122	2.34
4	A	3369	3117	4.55
5	A	3363	3111	57.76
6	A	3213	2972	1.43
7	A	3205	2965	2.03
8	A	3172	2935	12.60
9	A	1643	1520	3.84
10	A	1635	1513	1.06
11	A	1632	1510	2.23
12	A	1628	1506	1.12
13	A	1518	1404	0.50
14	A	1493	1382	2.17
15	A	1421	1315	11.12
16	A	1372	1270	4.62
17	A	1365	1263	27.70
18	A	1230	1138	11.14
19	A	1203	1113	11.11
20	A	1148	1062	7.14
21	A	1101	1019	1.24
22	A	991	916	0.23
23	A	970	898	1.24
24	A	917	848	0.63
25	A	834	771	0.86
26	A	476	440	0.78
27	A	440	407	0.68
28	A	327	302	0.22
29	A	253	234	1.05
30	A	215	199	14.66
31	A	173	160	2.17
32	A	153	142	31.64
33	A	104	96	4.53

Atom	x (Å)	y (Å)	z (Å)
O1	-1.953	-0.177	-0.214
H2	-2.321	0.252	0.682
O3	-0.694	-0.774	0.333
C4	1.740	-0.764	0.030
H5	1.898	-0.751	1.127
H6	1.676	-1.818	-0.308
H7	2.611	-0.284	-0.460
C8	0.452	1.519	0.115
H9	0.640	1.595	1.205
H10	1.254	2.065	-0.423
H11	-0.519	2.000	-0.119
C12	0.419	0.007	-0.345
H13	0.268	-0.026	-1.458

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0597	1.4966	3.7466	4.1173	3.9837	4.5711	2.9614	3.4457	3.9180	2.6083	2.3826	2.5499
H2	1.0597		1.9547	4.2361	4.3587	4.6089	5.0902	3.1013	3.2924	4.1576	2.6348	2.9363	3.3704
O3	1.4966	1.9547		2.4528	2.7109	2.6683	3.4340	2.5738	2.8553	3.5254	2.8165	1.5199	2.1667
C4	3.7466	4.2361	2.4528		1.1085	1.1085	1.1086	2.6225	2.8554	2.9054	3.5725	1.5741	2.2187
H5	4.1173	4.3587	2.7109	1.1085		1.8022	1.8015	2.8750	2.6626	3.2776	3.8676	2.2193	3.1403
H6	3.9837	4.6089	2.6683	1.1085	1.8022		1.8022	3.5795	3.8741	3.9068	4.4079	2.2160	2.5522
H7	4.5711	5.0902	3.4340	1.1086	1.8015	1.8022		2.8707	3.1917	2.7124	3.8895	2.2136	2.5590
C8	2.9614	3.1013	2.5738	2.6225	2.8750	3.5795	2.8707		1.1085	1.1088	1.1088	1.5811	2.2126
H9	3.4457	3.2924	2.8553	2.8554	2.6626	3.8741	3.1917	1.1085		1.8025	1.8052	2.2295	3.1392
H10	3.9180	4.1576	3.5254	2.9054	3.2776	3.9068	2.7124	1.1088	1.8025		1.8003	2.2219	2.5323
H11	2.6083	2.6348	2.8165	3.5725	3.8676	4.4079	3.8895	1.1088	1.8052	1.8003		2.2144	2.5530
C12	2.3826	2.9363	1.5199	1.5741	2.2193	2.2160	2.2136	1.5811	2.2295	2.2219	2.2144		1.1239
H13	2.5499	3.3704	2.1667	2.2187	3.1403	2.5522	2.5590	2.2126	3.1392	2.5323	2.5530	1.1239

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.337	H2	O1	O3	98.305
O3	C12	C4	104.873	O3	C12	C8	112.182
O3	C12	H13	109.161	C4	C12	C8	112.438
C4	C12	H13	109.511	H5	C4	H6	108.755
H5	C4	H7	108.688	H5	C4	C12	110.436
H6	C4	H7	108.753	H6	C4	C12	110.179
H7	C4	C12	109.987	C8	C12	H13	108.590
H9	C8	H10	108.766	H9	C8	H11	109.011
H9	C8	C12	110.755	H10	C8	H11	108.548
H10	C8	C12	110.144	H11	C8	C12	109.572

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

using model chemistry: BLYP/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	-0.152
2	H	0.152
3	O	-0.110
4	C	-0.218
5	H	0.077
6	H	0.080
7	H	0.077
8	C	-0.222
9	H	0.072
10	H	0.074
11	H	0.075
12	C	0.024
13	H	0.070

	x	y	z	Total
	0.603	1.058	0.469	1.305
CHELPG
AIM
ESP

	x	y	z
x	4.715	-0.301	-0.277
y	-0.301	3.130	0.056
z	-0.277	0.056	2.996

<r²>	138.591
(<r²>)^1/2	11.772

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

using model chemistry: BLYP/STO-3G

States and conformations

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