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	hartrees
Energy at 0K	-269.158902
Energy at 298.15K	-269.168089
Nuclear repulsion energy	193.421846

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3586	3535	15.21
2	A	3085	3041	16.34
3	A	3076	3032	17.13
4	A	3075	3031	30.86
5	A	3063	3019	15.45
6	A	2997	2954	13.78
7	A	2987	2944	16.81
8	A	2956	2914	29.92
9	A	1496	1474	6.89
10	A	1476	1455	2.96
11	A	1468	1447	2.48
12	A	1460	1439	2.51
13	A	1384	1364	7.06
14	A	1373	1353	26.81
15	A	1348	1329	2.61
16	A	1336	1317	20.81
17	A	1303	1284	39.68
18	A	1169	1152	4.69
19	A	1152	1136	29.20
20	A	1118	1102	12.01
21	A	933	919	1.78
22	A	910	897	0.25
23	A	893	881	4.69
24	A	878	865	9.07
25	A	810	798	2.73
26	A	487	480	5.20
27	A	458	451	4.16
28	A	340	335	0.55
29	A	280	276	8.86
30	A	260	256	46.65
31	A	226	222	66.59
32	A	201	198	3.38
33	A	137	135	5.53

Atom	x (Å)	y (Å)	z (Å)
O1	-1.922	-0.198	-0.186
H2	-2.241	0.237	0.637
O3	-0.639	-0.727	0.310
C4	1.680	-0.750	0.034
H5	1.840	-0.729	1.126
H6	1.611	-1.801	-0.289
H7	2.554	-0.287	-0.453
C8	0.435	1.479	0.103
H9	0.623	1.552	1.189
H10	1.227	2.037	-0.425
H11	-0.530	1.960	-0.126
C12	0.411	0.016	-0.340
H13	0.247	-0.041	-1.435

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9833	1.4728	3.6504	4.0185	3.8812	4.4846	2.9062	3.3806	3.8682	2.5687	2.3476	2.5079
H2	0.9833		1.8973	4.0878	4.2215	4.4553	4.9449	2.9973	3.1995	4.0484	2.5453	2.8347	3.2496
O3	1.4728	1.8973		2.3358	2.6098	2.5650	3.3125	2.4617	2.7497	3.4144	2.7243	1.4415	2.0737
C4	3.6504	4.0878	2.3358		1.1034	1.1018	1.1025	2.5544	2.7845	2.8605	3.5011	1.5290	2.1712
H5	4.0185	4.2215	2.6098	1.1034		1.7901	1.7881	2.8094	2.5860	3.2290	3.7964	2.1783	3.0929
H6	3.8812	4.4553	2.5650	1.1018	1.7901		1.7911	3.5070	3.7960	3.8595	4.3316	2.1787	2.5043
H7	4.4846	4.9449	3.3125	1.1025	1.7881	1.7911		2.8145	3.1320	2.6763	3.8303	2.1673	2.5194
C8	2.9062	2.9973	2.4617	2.5544	2.8094	3.5070	2.8145		1.1045	1.1035	1.1021	1.5286	2.1710
H9	3.3806	3.1995	2.7497	2.7845	2.5860	3.7960	3.1320	1.1045		1.7899	1.7958	2.1781	3.0932
H10	3.8682	4.0484	3.4144	2.8605	3.2290	3.8595	2.6763	1.1035	1.7899		1.7838	2.1805	2.5097
H11	2.5687	2.5453	2.7243	3.5011	3.7964	4.3316	3.8303	1.1021	1.7958	1.7838		2.1707	2.5152
C12	2.3476	2.8347	1.4415	1.5290	2.1783	2.1787	2.1673	1.5286	2.1781	2.1805	2.1707		1.1085
H13	2.5079	3.2496	2.0737	2.1712	3.0929	2.5043	2.5194	2.1710	3.0932	2.5097	2.5152	1.1085

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.322	H2	O1	O3	99.211
O3	C12	C4	103.650	O3	C12	C8	111.926
O3	C12	H13	108.113	C4	C12	C8	113.320
C4	C12	H13	109.784	H5	C4	H6	108.537
H5	C4	H7	108.302	H5	C4	C12	110.640
H6	C4	H7	108.691	H6	C4	C12	110.772
H7	C4	C12	109.833	C8	C12	H13	109.793
H9	C8	H10	108.314	H9	C8	H11	108.940
H9	C8	C12	110.585	H10	C8	H11	107.945
H10	C8	C12	110.837	H11	C8	C12	110.145

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

using model chemistry: PBEPBE/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	-0.396
2	H	0.402
3	O	-0.279
4	C	-0.505
5	H	0.169
6	H	0.179
7	H	0.167
8	C	-0.503
9	H	0.158
10	H	0.160
11	H	0.165
12	C	0.135
13	H	0.148

	x	y	z	Total
	0.809	1.435	0.653	1.772
CHELPG
AIM
ESP

	x	y	z
x	7.638	-0.344	-0.115
y	-0.344	6.080	0.066
z	-0.115	0.066	5.612

<r²>	133.626
(<r²>)^1/2	11.560

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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