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	hartrees
Energy at 0K	-269.398240
Energy at 298.15K	-269.407361
Nuclear repulsion energy	191.960342

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3604	3576	15.31
2	A	3061	3038	21.85
3	A	3058	3034	20.80
4	A	3051	3028	38.02
5	A	3038	3014	17.72
6	A	2981	2958	16.00
7	A	2972	2949	18.04
8	A	2944	2921	29.90
9	A	1492	1480	4.42
10	A	1472	1461	1.54
11	A	1465	1454	2.18
12	A	1456	1445	1.81
13	A	1383	1373	4.98
14	A	1368	1358	16.45
15	A	1347	1336	7.31
16	A	1317	1307	0.34
17	A	1273	1264	58.61
18	A	1164	1155	5.79
19	A	1132	1124	27.45
20	A	1102	1094	9.79
21	A	928	920	1.92
22	A	907	900	0.22
23	A	866	859	6.43
24	A	843	836	8.12
25	A	791	785	3.93
26	A	476	472	5.80
27	A	455	451	3.87
28	A	339	336	0.71
29	A	275	273	5.30
30	A	249	247	29.68
31	A	219	217	80.24
32	A	199	197	3.13
33	A	132	131	5.06

Atom	x (Å)	y (Å)	z (Å)
O1	-1.945	-0.190	-0.194
H2	-2.292	0.187	0.644
O3	-0.642	-0.726	0.320
C4	1.691	-0.763	0.030
H5	1.855	-0.749	1.119
H6	1.616	-1.810	-0.300
H7	2.564	-0.303	-0.457
C8	0.449	1.489	0.107
H9	0.646	1.563	1.189
H10	1.237	2.043	-0.428
H11	-0.515	1.970	-0.113
C12	0.418	0.019	-0.340
H13	0.248	-0.039	-1.432

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9823	1.4996	3.6878	4.0592	3.9137	4.5188	2.9398	3.4209	3.8949	2.5923	2.3771	2.5232
H2	0.9823		1.9126	4.1400	4.2771	4.4884	5.0033	3.0813	3.2894	4.1287	2.6286	2.8878	3.2881
O3	1.4996	1.9126		2.3514	2.6219	2.5804	3.3265	2.4781	2.7666	3.4290	2.7335	1.4539	2.0815
C4	3.6878	4.1400	2.3514		1.1014	1.0998	1.1009	2.5729	2.8012	2.8792	3.5153	1.5386	2.1772
H5	4.0592	4.2771	2.6219	1.1014		1.7870	1.7850	2.8300	2.6100	3.2511	3.8115	2.1865	3.0966
H6	3.9137	4.4884	2.5804	1.0998	1.7870		1.7877	3.5226	3.8122	3.8736	4.3434	2.1862	2.5077
H7	4.5188	5.0033	3.3265	1.1009	1.7850	1.7877		2.8290	3.1418	2.6954	3.8429	2.1733	2.5263
C8	2.9398	3.0813	2.4781	2.5729	2.8300	3.5226	2.8290		1.1024	1.1019	1.0996	1.5370	2.1772
H9	3.4209	3.2894	2.7666	2.8012	2.6100	3.8122	3.1418	1.1024		1.7871	1.7913	2.1852	3.0969
H10	3.8949	4.1287	3.4290	2.8792	3.2511	3.8736	2.6954	1.1019	1.7871		1.7818	2.1857	2.5137
H11	2.5923	2.6286	2.7335	3.5153	3.8115	4.3434	3.8429	1.0996	1.7913	1.7818		2.1752	2.5215
C12	2.3771	2.8878	1.4539	1.5386	2.1865	2.1862	2.1733	1.5370	2.1852	2.1857	2.1752		1.1062
H13	2.5232	3.2881	2.0815	2.1772	3.0966	2.5077	2.5263	2.1772	3.0969	2.5137	2.5215	1.1062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.183	H2	O1	O3	98.675
O3	C12	C4	103.548	O3	C12	C8	111.867
O3	C12	H13	108.023	C4	C12	C8	113.553
C4	C12	H13	109.730	H5	C4	H6	108.551
H5	C4	H7	108.292	H5	C4	C12	110.742
H6	C4	H7	108.643	H6	C4	C12	110.812
H7	C4	C12	109.733	C8	C12	H13	109.843
H9	C8	H10	108.327	H9	C8	H11	108.866
H9	C8	C12	110.688	H10	C8	H11	108.057
H10	C8	C12	110.759	H11	C8	C12	110.069

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

using model chemistry: BLYP/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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.315
2	H	0.316
3	O	-0.296
4	C	-0.299
5	H	0.104
6	H	0.110
7	H	0.100
8	C	-0.295
9	H	0.092
10	H	0.091
11	H	0.099
12	C	0.213
13	H	0.080

	x	y	z	Total
	0.806	1.336	0.639	1.686
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	135.621
(<r²>)^1/2	11.646

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

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

States and conformations

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