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	hartrees
Energy at 0K	-269.225562
Energy at 298.15K	-269.234742
Nuclear repulsion energy	193.586497

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3603	3565	13.97
2	A	3065	3033	21.21
3	A	3057	3025	22.16
4	A	3055	3023	40.41
5	A	3042	3010	18.41
6	A	2981	2950	17.21
7	A	2970	2939	20.44
8	A	2950	2919	27.12
9	A	1483	1468	10.19
10	A	1463	1448	4.34
11	A	1453	1438	3.61
12	A	1446	1431	3.26
13	A	1372	1358	5.92
14	A	1359	1345	30.90
15	A	1344	1330	22.83
16	A	1337	1323	15.77
17	A	1299	1285	26.16
18	A	1162	1150	3.85
19	A	1142	1130	26.40
20	A	1111	1100	13.91
21	A	926	916	1.97
22	A	906	896	0.36
23	A	882	873	5.31
24	A	864	855	9.42
25	A	804	795	3.78
26	A	486	481	6.01
27	A	458	454	4.20
28	A	342	338	0.42
29	A	278	276	5.24
30	A	262	259	45.77
31	A	215	213	78.61
32	A	195	193	16.06
33	A	137	136	6.14

Atom	x (Å)	y (Å)	z (Å)
O1	-1.921	-0.194	-0.188
H2	-2.270	0.216	0.628
O3	-0.641	-0.719	0.313
C4	1.675	-0.756	0.032
H5	1.834	-0.744	1.121
H6	1.601	-1.802	-0.296
H7	2.553	-0.299	-0.449
C8	0.443	1.477	0.104
H9	0.620	1.550	1.189
H10	1.241	2.032	-0.414
H11	-0.513	1.967	-0.133
C12	0.414	0.018	-0.339
H13	0.241	-0.043	-1.430

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9778	1.4721	3.6463	4.0150	3.8733	4.4826	2.9096	3.3757	3.8736	2.5795	2.3492	2.4978
H2	0.9778		1.9048	4.1061	4.2434	4.4619	4.9679	3.0370	3.2319	4.0877	2.5944	2.8591	3.2567
O3	1.4721	1.9048		2.3327	2.6036	2.5627	3.3095	2.4581	2.7398	3.4116	2.7257	1.4418	2.0666
C4	3.6463	4.1061	2.3327		1.1011	1.0992	1.1002	2.5515	2.7872	2.8568	3.4966	1.5252	2.1680
H5	4.0150	4.2434	2.6036	1.1011		1.7847	1.7834	2.8117	2.5962	3.2275	3.7987	2.1747	3.0882
H6	3.8733	4.4619	2.5627	1.0992	1.7847		1.7857	3.5009	3.7955	3.8532	4.3243	2.1732	2.4954
H7	4.4826	4.9679	3.3095	1.1002	1.7834	1.7857		2.8129	3.1365	2.6754	3.8251	2.1651	2.5238
C8	2.9096	3.0370	2.4581	2.5515	2.8117	3.5009	2.8129		1.1023	1.1014	1.0995	1.5254	2.1686
H9	3.3757	3.2319	2.7398	2.7872	2.5962	3.7955	3.1365	1.1023		1.7855	1.7904	2.1736	3.0886
H10	3.8736	4.0877	3.4116	2.8568	3.2275	3.8532	2.6754	1.1014	1.7855		1.7773	2.1792	2.5176
H11	2.5795	2.5944	2.7257	3.4966	3.7987	4.3243	3.8251	1.0995	1.7904	1.7773		2.1679	2.5078
C12	2.3492	2.8591	1.4418	1.5252	2.1747	2.1732	2.1651	1.5254	2.1736	2.1792	2.1679		1.1063
H13	2.4978	3.2567	2.0666	2.1680	3.0882	2.4954	2.5238	2.1686	3.0886	2.5176	2.5078	1.1063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.448	H2	O1	O3	100.106
O3	C12	C4	103.628	O3	C12	C8	111.842
O3	C12	H13	107.668	C4	C12	C8	113.521
C4	C12	H13	109.922	H5	C4	H6	108.410
H5	C4	H7	108.225	H5	C4	C12	110.762
H6	C4	H7	108.560	H6	C4	C12	110.756
H7	C4	C12	110.052	C8	C12	H13	109.963
H9	C8	H10	108.244	H9	C8	H11	108.812
H9	C8	C12	110.587	H10	C8	H11	107.719
H10	C8	C12	111.087	H11	C8	C12	110.302

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

using model chemistry: PBEPBE/6-311G*

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	-0.395
2	H	0.396
3	O	-0.212
4	C	-0.651
5	H	0.220
6	H	0.235
7	H	0.221
8	C	-0.650
9	H	0.210
10	H	0.215
11	H	0.220
12	C	-0.013
13	H	0.204

	x	y	z	Total
	0.759	1.457	0.684	1.779
CHELPG
AIM
ESP

	x	y	z
x	8.097	-0.394	-0.099
y	-0.394	6.629	0.053
z	-0.099	0.053	6.041

<r²>	134.000
(<r²>)^1/2	11.576

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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