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	hartrees
Energy at 0K	-267.980197
Energy at 298.15K	-267.989930
Nuclear repulsion energy	197.477174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4157	3777	64.12
2	A	3240	2944	37.58
3	A	3237	2941	30.91
4	A	3232	2936	75.22
5	A	3217	2923	9.39
6	A	3172	2882	14.93
7	A	3168	2878	22.31
8	A	3159	2870	18.61
9	A	1631	1482	7.19
10	A	1612	1465	2.68
11	A	1605	1459	1.36
12	A	1600	1454	1.55
13	A	1555	1413	19.88
14	A	1541	1401	33.63
15	A	1536	1395	26.04
16	A	1502	1364	20.18
17	A	1482	1347	11.23
18	A	1296	1178	3.28
19	A	1288	1170	46.25
20	A	1239	1126	8.63
21	A	1194	1085	4.12
22	A	1026	932	11.03
23	A	1008	916	7.27
24	A	1000	909	7.63
25	A	886	805	2.73
26	A	553	502	6.30
27	A	504	458	5.23
28	A	380	345	0.42
29	A	321	291	4.69
30	A	276	251	54.15
31	A	252	229	79.70
32	A	223	203	6.04
33	A	140	127	6.10

Atom	x (Å)	y (Å)	z (Å)
O1	-1.873	-0.192	-0.183
H2	-2.261	0.250	0.552
O3	-0.674	-0.657	0.318
C4	1.632	-0.790	0.032
H5	1.801	-0.777	1.102
H6	1.529	-1.820	-0.286
H7	2.500	-0.363	-0.456
C8	0.485	1.463	0.096
H9	0.649	1.541	1.165
H10	1.313	1.945	-0.411
H11	-0.418	2.003	-0.159
C12	0.391	0.006	-0.326
H13	0.214	-0.054	-1.395

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9415	1.3802	3.5620	3.9359	3.7725	4.3843	2.8940	3.3431	3.8426	2.6339	2.2763	2.4174
H2	0.9415		1.8429	4.0630	4.2259	4.3989	4.9046	3.0360	3.2412	4.0706	2.6411	2.8036	3.1638
O3	1.3802	1.8429		2.3276	2.5990	2.5632	3.2801	2.4269	2.7014	3.3544	2.7153	1.4104	2.0226
C4	3.5620	4.0630	2.3276		1.0838	1.0820	1.0832	2.5299	2.7722	2.7893	3.4702	1.5180	2.1425
H5	3.9359	4.2259	2.5990	1.0838		1.7570	1.7572	2.7869	2.5894	3.1527	3.7742	2.1552	3.0463
H6	3.7725	4.3989	2.5632	1.0820	1.7570		1.7584	3.4662	3.7645	3.7727	4.2919	2.1520	2.4657
H7	4.3843	4.9046	3.2801	1.0832	1.7572	1.7584		2.7752	3.1112	2.5958	3.7682	2.1453	2.4904
C8	2.8940	3.0360	2.4269	2.5299	2.7869	3.4662	2.7752		1.0847	1.0839	1.0818	1.5202	2.1440
H9	3.3431	3.2412	2.7014	2.7722	2.5894	3.7645	3.1112	1.0847		1.7579	1.7618	2.1556	3.0472
H10	3.8426	4.0706	3.3544	2.7893	3.1527	3.7727	2.5958	1.0839	1.7579		1.7497	2.1487	2.4834
H11	2.6339	2.6411	2.7153	3.4702	3.7742	4.2919	3.7682	1.0818	1.7618	1.7497		2.1610	2.4814
C12	2.2763	2.8036	1.4104	1.5180	2.1552	2.1520	2.1453	1.5202	2.1556	2.1487	2.1610		1.0848
H13	2.4174	3.1638	2.0226	2.1425	3.0463	2.4657	2.4904	2.1440	3.0472	2.4834	2.4814	1.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	109.314	H2	O1	O3	103.462
O3	C12	C4	105.224	O3	C12	C8	111.760
O3	C12	H13	107.590	C4	C12	C8	112.751
C4	C12	H13	109.675	H5	C4	H6	108.445
H5	C4	H7	108.365	H5	C4	C12	110.754
H6	C4	H7	108.606	H6	C4	C12	110.607
H7	C4	C12	109.998	C8	C12	H13	109.641
H9	C8	H10	108.312	H9	C8	H11	108.820
H9	C8	C12	110.575	H10	C8	H11	107.784
H10	C8	C12	110.074	H11	C8	C12	111.184

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

using model chemistry: HF/6-311+G(3df,2p)

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	-0.300
2	H	0.213
3	O	-0.545
4	C	-0.372
5	H	0.140
6	H	0.122
7	H	0.133
8	C	-0.388
9	H	0.137
10	H	0.133
11	H	0.121
12	C	0.502
13	H	0.105

	x	y	z	Total
	0.851	1.557	0.463	1.834
CHELPG
AIM
ESP

	x	y	z
x	7.870	-0.333	0.047
y	-0.333	6.690	0.012
z	0.047	0.012	6.042

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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