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	hartrees
Energy at 0K	-268.685256
Energy at 298.15K	-268.694720
HF Energy	-267.872387
Nuclear repulsion energy	195.105954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3782	3548	36.05
2	A	3205	3007	19.00
3	A	3204	3006	13.99
4	A	3194	2996	33.50
5	A	3183	2987	10.85
6	A	3112	2920	12.60
7	A	3107	2915	23.98
8	A	3106	2914	7.06
9	A	1574	1477	8.46
10	A	1556	1460	2.32
11	A	1549	1453	2.38
12	A	1543	1448	1.60
13	A	1476	1385	7.16
14	A	1471	1380	28.44
15	A	1435	1346	3.02
16	A	1431	1343	36.19
17	A	1402	1316	48.25
18	A	1244	1167	5.74
19	A	1233	1157	28.66
20	A	1194	1120	10.15
21	A	1022	959	2.09
22	A	991	930	1.43
23	A	963	904	1.64
24	A	948	890	5.86
25	A	858	805	3.00
26	A	518	486	6.04
27	A	483	453	4.70
28	A	363	341	0.56
29	A	301	283	3.07
30	A	268	251	15.34
31	A	229	214	84.48
32	A	218	204	44.01
33	A	139	131	6.05

Atom	x (Å)	y (Å)	z (Å)
O1	-1.888	-0.190	-0.195
H2	-2.281	0.206	0.601
O3	-0.653	-0.695	0.324
C4	1.658	-0.762	0.028
H5	1.817	-0.740	1.111
H6	1.572	-1.803	-0.292
H7	2.526	-0.311	-0.461
C8	0.453	1.466	0.102
H9	0.614	1.526	1.184
H10	1.273	1.989	-0.401
H11	-0.481	1.975	-0.147
C12	0.400	0.010	-0.334
H13	0.225	-0.047	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9707	1.4325	3.5990	3.9672	3.8195	4.4241	2.8832	3.3325	3.8447	2.5824	2.3014	2.4446
H2	0.9707		1.8809	4.0956	4.2363	4.4356	4.9493	3.0514	3.2346	4.1001	2.6323	2.8456	3.2257
O3	1.4325	1.8809		2.3303	2.5925	2.5606	3.2967	2.4384	2.6980	3.3821	2.7175	1.4278	2.0536
C4	3.5990	4.0956	2.3303		1.0943	1.0929	1.0937	2.5341	2.7677	2.8101	3.4782	1.5192	2.1562
H5	3.9672	4.2363	2.5925	1.0943		1.7769	1.7764	2.7833	2.5671	3.1666	3.7734	2.1579	3.0657
H6	3.8195	4.4356	2.5606	1.0929	1.7769		1.7791	3.4782	3.7658	3.8050	4.3028	2.1591	2.4822
H7	4.4241	4.9493	3.2967	1.0937	1.7764	1.7791		2.7880	3.1202	2.6193	3.7906	2.1536	2.5055
C8	2.8832	3.0514	2.4384	2.5341	2.7833	3.4782	2.7880		1.0950	1.0948	1.0928	1.5215	2.1558
H9	3.3325	3.2346	2.6980	2.7677	2.5671	3.7658	3.1202	1.0950		1.7777	1.7811	2.1560	3.0634
H10	3.8447	4.1001	3.3821	2.8101	3.1666	3.8050	2.6193	1.0948	1.7777		1.7727	2.1639	2.5046
H11	2.5824	2.6323	2.7175	3.4782	3.7734	4.3028	3.7906	1.0928	1.7811	1.7727		2.1623	2.4896
C12	2.3014	2.8456	1.4278	1.5192	2.1579	2.1591	2.1536	1.5215	2.1560	2.1639	2.1623		1.0976
H13	2.4446	3.2257	2.0536	2.1562	3.0657	2.4822	2.5055	2.1558	3.0634	2.5046	2.4896	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.144	H2	O1	O3	101.272
O3	C12	C4	104.472	O3	C12	C8	111.499
O3	C12	H13	108.103	C4	C12	C8	112.902
C4	C12	H13	109.928	H5	C4	H6	108.671
H5	C4	H7	108.565	H5	C4	C12	110.257
H6	C4	H7	108.907	H6	C4	C12	110.439
H7	C4	C12	109.958	C8	C12	H13	109.736
H9	C8	H10	108.546	H9	C8	H11	109.003
H9	C8	C12	109.903	H10	C8	H11	108.262
H10	C8	C12	110.544	H11	C8	C12	110.531

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

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

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