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	hartrees
Energy at 0K	-268.545609
Energy at 298.15K	-268.555184
HF Energy	-267.874582
Nuclear repulsion energy	196.180610

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3910	3619	47.25
2	A	3263	3021	24.05
3	A	3261	3019	16.74
4	A	3252	3011	43.92
5	A	3240	3000	11.10
6	A	3179	2943	20.00
7	A	3173	2937	14.81
8	A	3166	2931	13.27
9	A	1610	1491	7.42
10	A	1592	1474	2.21
11	A	1585	1467	1.95
12	A	1579	1462	1.27
13	A	1518	1405	5.10
14	A	1513	1400	27.03
15	A	1480	1370	39.01
16	A	1470	1361	14.71
17	A	1444	1337	36.74
18	A	1274	1179	5.55
19	A	1262	1168	34.07
20	A	1221	1131	10.29
21	A	1093	1012	1.55
22	A	1013	938	3.03
23	A	989	916	4.02
24	A	980	907	7.05
25	A	878	813	3.63
26	A	533	493	6.11
27	A	493	457	5.06
28	A	370	342	0.48
29	A	308	286	3.33
30	A	272	252	16.87
31	A	235	217	93.41
32	A	222	206	39.53
33	A	142	132	6.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.883	-0.186	-0.192
H2	-2.280	0.171	0.609
O3	-0.652	-0.691	0.319
C4	1.653	-0.763	0.030
H5	1.811	-0.743	1.107
H6	1.566	-1.799	-0.288
H7	2.521	-0.320	-0.454
C8	0.452	1.463	0.102
H9	0.607	1.526	1.179
H10	1.272	1.981	-0.393
H11	-0.472	1.975	-0.151
C12	0.401	0.012	-0.334
H13	0.224	-0.048	-1.409

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9633	1.4251	3.5893	3.9554	3.8088	4.4141	2.8747	3.3190	3.8335	2.5817	2.2971	2.4369
H2	0.9633		1.8649	4.0832	4.2213	4.4135	4.9417	3.0646	3.2397	4.1108	2.6642	2.8465	3.2232
O3	1.4251	1.8649		2.3239	2.5869	2.5527	3.2870	2.4308	2.6910	3.3692	2.7132	1.4245	2.0405
C4	3.5893	4.0832	2.3239		1.0888	1.0872	1.0884	2.5299	2.7657	2.8020	3.4703	1.5162	2.1495
H5	3.9554	4.2213	2.5869	1.0888		1.7666	1.7662	2.7788	2.5689	3.1560	3.7659	2.1529	3.0543
H6	3.8088	4.4135	2.5527	1.0872	1.7666		1.7683	3.4690	3.7580	3.7926	4.2915	2.1536	2.4740
H7	4.4141	4.9417	3.2870	1.0884	1.7662	1.7683		2.7871	3.1199	2.6183	3.7840	2.1493	2.5023
C8	2.8747	3.0646	2.4308	2.5299	2.7788	3.4690	2.7871		1.0896	1.0891	1.0868	1.5168	2.1497
H9	3.3190	3.2397	2.6910	2.7657	2.5689	3.7580	3.1199	1.0896		1.7672	1.7710	2.1506	3.0531
H10	3.8335	4.1108	3.3692	2.8020	3.1560	3.7926	2.6183	1.0891	1.7672		1.7615	2.1543	2.4997
H11	2.5817	2.6642	2.7132	3.4703	3.7659	4.2915	3.7840	1.0868	1.7710	1.7615		2.1567	2.4824
C12	2.2971	2.8465	1.4245	1.5162	2.1529	2.1536	2.1493	1.5168	2.1506	2.1543	2.1567		1.0904
H13	2.4369	3.2232	2.0405	2.1495	3.0543	2.4740	2.5023	2.1497	3.0531	2.4997	2.4824	1.0904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.431	H2	O1	O3	100.895
O3	C12	C4	104.374	O3	C12	C8	111.428
O3	C12	H13	107.719	C4	C12	C8	113.048
C4	C12	H13	110.025	H5	C4	H6	108.552
H5	C4	H7	108.432	H5	C4	C12	110.395
H6	C4	H7	108.738	H6	C4	C12	110.540
H7	C4	C12	110.127	C8	C12	H13	110.002
H9	C8	H10	108.406	H9	C8	H11	108.922
H9	C8	C12	110.123	H10	C8	H11	108.104
H10	C8	C12	110.445	H11	C8	C12	110.775

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

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

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