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	hartrees
Energy at 0K	-269.176751
Energy at 298.15K	-269.185915
Nuclear repulsion energy	193.371110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3589	3568	25.91
2	A	3078	3060	13.54
3	A	3069	3051	13.88
4	A	3067	3049	24.96
5	A	3055	3038	14.71
6	A	2981	2964	14.33
7	A	2971	2954	17.59
8	A	2933	2916	32.84
9	A	1436	1428	5.40
10	A	1414	1406	2.70
11	A	1405	1397	2.72
12	A	1399	1391	2.19
13	A	1339	1331	4.89
14	A	1336	1329	28.83
15	A	1307	1300	0.41
16	A	1301	1293	20.23
17	A	1266	1259	40.72
18	A	1144	1137	4.03
19	A	1134	1127	23.16
20	A	1100	1094	16.35
21	A	916	910	2.33
22	A	894	889	0.35
23	A	883	878	3.85
24	A	868	863	7.74
25	A	803	798	3.91
26	A	485	482	5.24
27	A	457	454	3.74
28	A	338	336	0.60
29	A	279	277	1.98
30	A	258	257	32.18
31	A	213	212	77.22
32	A	195	193	4.84
33	A	140	140	5.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.919	-0.196	-0.188
H2	-2.254	0.210	0.643
O3	-0.640	-0.725	0.309
C4	1.678	-0.751	0.034
H5	1.833	-0.741	1.132
H6	1.610	-1.805	-0.300
H7	2.560	-0.283	-0.446
C8	0.435	1.478	0.104
H9	0.636	1.555	1.193
H10	1.219	2.046	-0.436
H11	-0.541	1.954	-0.114
C12	0.413	0.017	-0.339
H13	0.247	-0.039	-1.440

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9834	1.4708	3.6462	4.0140	3.8800	4.4872	2.9029	3.3909	3.8644	2.5545	2.3465	2.5071
H2	0.9834		1.8956	4.0937	4.2246	4.4590	4.9605	3.0214	3.2347	4.0741	2.5590	2.8487	3.2648
O3	1.4708	1.8956		2.3341	2.6056	2.5686	3.3171	2.4599	2.7583	3.4190	2.7142	1.4419	2.0778
C4	3.6462	4.0937	2.3341		1.1091	1.1071	1.1077	2.5538	2.7842	2.8735	3.5023	1.5263	2.1739
H5	4.0140	4.2246	2.6056	1.1091		1.7976	1.7967	2.8171	2.5904	3.2563	3.8015	2.1801	3.1017
H6	3.8800	4.4590	2.5686	1.1071	1.7976		1.7995	3.5104	3.8039	3.8730	4.3349	2.1804	2.5047
H7	4.4872	4.9605	3.3171	1.1077	1.7967	1.7995		2.8148	3.1259	2.6878	3.8385	2.1706	2.5291
C8	2.9029	3.0214	2.4599	2.5538	2.8171	3.5104	2.8148		1.1102	1.1089	1.1074	1.5268	2.1731
H9	3.3909	3.2347	2.7583	2.7842	2.5904	3.8039	3.1259	1.1102		1.7991	1.8035	2.1821	3.1028
H10	3.8644	4.0741	3.4190	2.8735	3.2563	3.8730	2.6878	1.1089	1.7991		1.7918	2.1851	2.5099
H11	2.5545	2.5590	2.7142	3.5023	3.8015	4.3349	3.8385	1.1074	1.8035	1.7918		2.1708	2.5206
C12	2.3465	2.8487	1.4419	1.5263	2.1801	2.1804	2.1706	1.5268	2.1821	2.1851	2.1708		1.1152
H13	2.5071	3.2648	2.0778	2.1739	3.1017	2.5047	2.5291	2.1731	3.1028	2.5099	2.5206	1.1152

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.333	H2	O1	O3	99.209
O3	C12	C4	103.660	O3	C12	C8	111.884
O3	C12	H13	108.009	C4	C12	C8	113.543
C4	C12	H13	109.788	H5	C4	H6	108.415
H5	C4	H7	108.286	H5	C4	C12	110.636
H6	C4	H7	108.681	H6	C4	C12	110.782
H7	C4	C12	109.971	C8	C12	H13	109.695
H9	C8	H10	108.338	H9	C8	H11	108.837
H9	C8	C12	110.701	H10	C8	H11	107.898
H10	C8	C12	111.014	H11	C8	C12	109.974

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.147
2	H	0.171
3	O	-0.214
4	C	-0.032
5	H	0.038
6	H	0.043
7	H	0.038
8	C	-0.030
9	H	0.028
10	H	0.031
11	H	0.027
12	C	0.033
13	H	0.013

	x	y	z	Total
	0.677	1.301	0.621	1.593
CHELPG
AIM
ESP

	x	y	z
x	7.990	-0.410	-0.107
y	-0.410	6.518	0.063
z	-0.107	0.063	5.932

<r²>	133.775
(<r²>)^1/2	11.566

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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