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	hartrees
Energy at 0K	-269.460894
Energy at 298.15K	-269.470243
Nuclear repulsion energy	195.413931

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3658	35.82
2	A	3164	3032	17.68
3	A	3158	3026	17.98
4	A	3153	3021	33.69
5	A	3141	3010	13.07
6	A	3067	2939	15.97
7	A	3059	2931	21.55
8	A	3055	2928	17.29
9	A	1493	1431	7.73
10	A	1473	1411	3.94
11	A	1464	1403	1.42
12	A	1460	1399	1.79
13	A	1404	1345	3.26
14	A	1396	1338	28.72
15	A	1387	1329	43.14
16	A	1360	1303	10.39
17	A	1337	1281	14.77
18	A	1190	1140	3.32
19	A	1182	1133	29.34
20	A	1147	1099	16.22
21	A	995	954	3.60
22	A	950	911	4.32
23	A	925	887	4.50
24	A	919	881	4.26
25	A	836	801	3.42
26	A	510	488	5.28
27	A	469	450	4.55
28	A	354	339	0.52
29	A	290	278	4.94
30	A	260	250	62.93
31	A	226	216	52.45
32	A	193	185	3.75
33	A	132	126	5.12

Atom	x (Å)	y (Å)	z (Å)
O1	-1.896	-0.191	-0.187
H2	-2.251	0.254	0.593
O3	-0.657	-0.695	0.317
C4	1.651	-0.770	0.031
H5	1.819	-0.755	1.115
H6	1.564	-1.812	-0.295
H7	2.523	-0.322	-0.459
C8	0.462	1.467	0.101
H9	0.632	1.542	1.183
H10	1.284	1.981	-0.414
H11	-0.468	1.988	-0.153
C12	0.403	0.013	-0.331
H13	0.226	-0.048	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9657	1.4290	3.6009	3.9771	3.8225	4.4297	2.8968	3.3571	3.8571	2.6054	2.3124	2.4558
H2	0.9657		1.8755	4.0736	4.2261	4.4287	4.9230	3.0124	3.2123	4.0608	2.5967	2.8206	3.2032
O3	1.4290	1.8755		2.3276	2.6031	2.5606	3.2954	2.4446	2.7238	3.3858	2.7306	1.4302	2.0493
C4	3.6009	4.0736	2.3276		1.0973	1.0954	1.0964	2.5349	2.7775	2.8112	3.4832	1.5175	2.1556
H5	3.9771	4.2261	2.6031	1.0973		1.7813	1.7783	2.7945	2.5867	3.1797	3.7897	2.1649	3.0732
H6	3.8225	4.4287	2.5606	1.0954	1.7813		1.7802	3.4823	3.7825	3.8055	4.3118	2.1635	2.4816
H7	4.4297	4.9230	3.2954	1.0964	1.7783	1.7802		2.7865	3.1227	2.6158	3.7918	2.1506	2.5039
C8	2.8968	3.0124	2.4446	2.5349	2.7945	3.4823	2.7865		1.0981	1.0974	1.0954	1.5180	2.1569
H9	3.3571	3.2123	2.7238	2.7775	2.5867	3.7825	3.1227	1.0981		1.7800	1.7866	2.1640	3.0738
H10	3.8571	4.0608	3.3858	2.8112	3.1797	3.8055	2.6158	1.0974	1.7800		1.7708	2.1576	2.4980
H11	2.6054	2.5967	2.7306	3.4832	3.7897	4.3118	3.7918	1.0954	1.7866	1.7708		2.1659	2.4946
C12	2.3124	2.8206	1.4302	1.5175	2.1649	2.1635	2.1506	1.5180	2.1640	2.1576	2.1659		1.1010
H13	2.4558	3.2032	2.0493	2.1556	3.0732	2.4816	2.5039	2.1569	3.0738	2.4980	2.4946	1.1010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.953	H2	O1	O3	101.345
O3	C12	C4	104.267	O3	C12	C8	111.992
O3	C12	H13	107.406	C4	C12	C8	113.250
C4	C12	H13	109.796	H5	C4	H6	108.659
H5	C4	H7	108.318	H5	C4	C12	110.750
H6	C4	H7	108.619	H6	C4	C12	110.756
H7	C4	C12	109.675	C8	C12	H13	109.858
H9	C8	H10	108.340	H9	C8	H11	109.074
H9	C8	C12	110.590	H10	C8	H11	107.720
H10	C8	C12	110.128	H11	C8	C12	110.903

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

using model chemistry: mPW1PW91/aug-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	-0.241
2	H	0.177
3	O	-0.491
4	C	0.423
5	H	-0.072
6	H	-0.121
7	H	-0.064
8	C	0.421
9	H	-0.039
10	H	-0.095
11	H	-0.168
12	C	0.600
13	H	-0.330

	x	y	z	Total
	0.947	1.501	0.471	1.836
CHELPG
AIM
ESP

	x	y	z
x	8.747	-0.319	-0.004
y	-0.319	7.458	0.023
z	-0.004	0.023	6.687

<r²>	132.123
(<r²>)^1/2	11.494

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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