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	hartrees
Energy at 0K	-268.542506
Energy at 298.15K	-268.552087
HF Energy	-267.874685
Nuclear repulsion energy	196.257484

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3915	3617	48.24
2	A	3266	3017	23.41
3	A	3265	3016	16.24
4	A	3256	3007	42.56
5	A	3244	2997	10.78
6	A	3182	2939	20.19
7	A	3176	2933	14.13
8	A	3169	2927	12.92
9	A	1611	1488	7.53
10	A	1592	1471	2.28
11	A	1585	1464	1.94
12	A	1580	1460	1.29
13	A	1519	1403	4.69
14	A	1514	1398	27.64
15	A	1483	1370	43.11
16	A	1471	1359	14.65
17	A	1446	1335	34.10
18	A	1275	1177	5.61
19	A	1264	1168	34.35
20	A	1223	1129	10.14
21	A	1100	1016	1.49
22	A	1014	937	3.23
23	A	991	915	4.73
24	A	982	907	5.91
25	A	879	812	3.41
26	A	534	493	6.12
27	A	494	456	5.06
28	A	370	342	0.49
29	A	309	285	3.34
30	A	272	251	17.23
31	A	235	217	94.37
32	A	222	205	38.75
33	A	142	131	6.07

Atom	x (Å)	y (Å)	z (Å)
O1	-1.882	-0.186	-0.192
H2	-2.280	0.172	0.608
O3	-0.653	-0.690	0.318
C4	1.652	-0.763	0.030
H5	1.810	-0.743	1.107
H6	1.565	-1.799	-0.288
H7	2.520	-0.321	-0.454
C8	0.453	1.463	0.102
H9	0.608	1.526	1.179
H10	1.274	1.980	-0.393
H11	-0.471	1.976	-0.151
C12	0.400	0.012	-0.334
H13	0.224	-0.049	-1.408

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9630	1.4231	3.5875	3.9538	3.8066	4.4121	2.8744	3.3182	3.8331	2.5825	2.2955	2.4357
H2	0.9630		1.8639	4.0824	4.2210	4.4123	4.9408	3.0647	3.2397	4.1108	2.6652	2.8456	3.2223
O3	1.4231	1.8639		2.3237	2.5870	2.5525	3.2865	2.4302	2.6904	3.3683	2.7129	1.4238	2.0398
C4	3.5875	4.0824	2.3237		1.0886	1.0870	1.0882	2.5295	2.7655	2.8010	3.4699	1.5161	2.1490
H5	3.9538	4.2210	2.5870	1.0886		1.7663	1.7659	2.7784	2.5689	3.1549	3.7657	2.1526	3.0537
H6	3.8066	4.4123	2.5525	1.0870	1.7663		1.7680	3.4684	3.7576	3.7915	4.2909	2.1532	2.4734
H7	4.4121	4.9408	3.2865	1.0882	1.7659	1.7680		2.7865	3.1198	2.6172	3.7831	2.1490	2.5016
C8	2.8744	3.0647	2.4302	2.5295	2.7784	3.4684	2.7865		1.0894	1.0889	1.0867	1.5167	2.1493
H9	3.3182	3.2397	2.6904	2.7655	2.5689	3.7576	3.1198	1.0894		1.7669	1.7707	2.1503	3.0526
H10	3.8331	4.1108	3.3683	2.8010	3.1549	3.7915	2.6172	1.0889	1.7669		1.7612	2.1540	2.4992
H11	2.5825	2.6652	2.7129	3.4699	3.7657	4.2909	3.7831	1.0867	1.7707	1.7612		2.1565	2.4820
C12	2.2955	2.8456	1.4238	1.5161	2.1526	2.1532	2.1490	1.5167	2.1503	2.1540	2.1565		1.0903
H13	2.4357	3.2223	2.0398	2.1490	3.0537	2.4734	2.5016	2.1493	3.0526	2.4992	2.4820	1.0903

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.481	H2	O1	O3	100.967
O3	C12	C4	104.408	O3	C12	C8	111.439
O3	C12	H13	107.722	C4	C12	C8	113.038
C4	C12	H13	110.003	H5	C4	H6	108.552
H5	C4	H7	108.436	H5	C4	C12	110.394
H6	C4	H7	108.741	H6	C4	C12	110.531
H7	C4	C12	110.130	C8	C12	H13	109.987
H9	C8	H10	108.407	H9	C8	H11	108.923
H9	C8	C12	110.121	H10	C8	H11	108.100
H10	C8	C12	110.442	H11	C8	C12	110.782

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

using model chemistry: CID/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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All results from a given calculation for C3H8O2 (Hydroperoxide, 1-methylethyl)

using model chemistry: CID/6-31G*

States and conformations

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