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	hartrees
Energy at 0K	-269.355309
Energy at 298.15K	-269.364815
HF Energy	-269.355309
Nuclear repulsion energy	195.911113

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3771	3571	36.80
2	A	3180	3012	14.52
3	A	3174	3006	17.62
4	A	3169	3001	31.05
5	A	3162	2995	6.93
6	A	3090	2926	26.17
7	A	3086	2923	13.26
8	A	3082	2918	6.65
9	A	1544	1462	7.04
10	A	1527	1446	3.24
11	A	1517	1437	1.40
12	A	1514	1433	1.77
13	A	1442	1366	0.74
14	A	1437	1361	29.28
15	A	1424	1349	52.35
16	A	1399	1325	15.69
17	A	1372	1299	17.06
18	A	1215	1151	25.22
19	A	1212	1148	14.21
20	A	1169	1107	8.31
21	A	1053	997	3.02
22	A	970	918	4.73
23	A	944	894	5.26
24	A	936	886	1.47
25	A	850	805	2.40
26	A	519	491	5.02
27	A	475	450	5.63
28	A	359	340	0.46
29	A	303	287	19.03
30	A	293	277	96.54
31	A	255	241	26.09
32	A	218	206	4.25
33	A	143	135	5.78

Atom	x (Å)	y (Å)	z (Å)
O1	-1.947	-0.060	-0.280
H2	-2.632	0.238	0.339
O3	-0.800	-0.093	0.525
C4	1.256	-1.215	0.009
H5	1.552	-1.217	1.062
H6	0.715	-2.141	-0.203
H7	2.158	-1.183	-0.609
C8	1.090	1.318	0.020
H9	1.383	1.348	1.073
H10	1.987	1.411	-0.597
H11	0.433	2.168	-0.185
C12	0.375	-0.000	-0.282
H13	0.058	-0.015	-1.327

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9700	1.4009	3.4169	3.9216	3.3795	4.2676	3.3479	3.8601	4.2122	3.2609	2.3221	2.2617
H2	0.9700		1.8701	4.1635	4.4879	4.1416	5.0846	3.8882	4.2297	4.8571	3.6594	3.0790	3.1736
O3	1.4009	1.8701		2.3990	2.6619	2.6498	3.3501	2.4123	2.6730	3.3608	2.6714	1.4285	2.0424
C4	3.4169	4.1635	2.3990		1.0937	1.0931	1.0933	2.5389	2.7783	2.7929	3.4873	1.5289	2.1589
H5	3.9216	4.4879	2.6619	1.0937		1.7757	1.7776	2.7801	2.5712	3.1389	3.7774	2.1616	3.0633
H6	3.3795	4.1416	2.6498	1.0931	1.7757		1.7785	3.4866	3.7748	3.7937	4.3182	2.1691	2.4928
H7	4.2676	5.0846	3.3501	1.0933	1.7776	1.7785		2.7913	3.1361	2.5996	3.7924	2.1642	2.5076
C8	3.3479	3.8882	2.4123	2.5389	2.7801	3.4866	2.7913		1.0936	1.0935	1.0935	1.5299	2.1580
H9	3.8601	4.2297	2.6730	2.7783	2.5712	3.7748	3.1361	1.0936		1.7776	1.7772	2.1612	3.0618
H10	4.2122	4.8571	3.3608	2.7929	3.1389	3.7937	2.5996	1.0935	1.7776		1.7777	2.1663	2.5081
H11	3.2609	3.6594	2.6714	3.4873	3.7774	4.3182	3.7924	1.0935	1.7772	1.7777		2.1711	2.4919
C12	2.3221	3.0790	1.4285	1.5289	2.1616	2.1691	2.1642	1.5299	2.1612	2.1663	2.1711		1.0921
H13	2.2617	3.1736	2.0424	2.1589	3.0633	2.4928	2.5076	2.1580	3.0618	2.5081	2.4919	1.0921

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	110.309	H2	O1	O3	102.620
O3	C12	C4	108.377	O3	C12	C8	109.209
O3	C12	H13	107.500	C4	C12	C8	112.203
C4	C12	H13	109.786	H5	C4	H6	108.594
H5	C4	H7	108.746	H5	C4	C12	109.913
H6	C4	H7	108.869	H6	C4	C12	110.537
H7	C4	C12	110.138	C8	C12	H13	109.642
H9	C8	H10	108.728	H9	C8	H11	108.702
H9	C8	C12	109.807	H10	C8	H11	108.746
H10	C8	C12	110.215	H11	C8	C12	110.598

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

using model chemistry: M06-2X/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	-0.423
2	H	0.430
3	O	-0.319
4	C	-0.499
5	H	0.169
6	H	0.183
7	H	0.166
8	C	-0.502
9	H	0.159
10	H	0.163
11	H	0.171
12	C	0.144
13	H	0.156

	x	y	z	Total
	0.792	1.555	0.663	1.867
CHELPG
AIM
ESP

	x	y	z
x	7.115	-0.349	-0.077
y	-0.349	5.734	0.056
z	-0.077	0.056	5.434

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: M06-2X/6-31G*

States and conformations

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