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	hartrees
Energy at 0K	-269.414186
Energy at 298.15K	-269.423236
Nuclear repulsion energy	191.374871

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3594	3458	18.72
2	A	3153	3033	16.82
3	A	3149	3029	23.12
4	A	3136	3017	42.65
5	A	3123	3005	14.33
6	A	3063	2947	16.82
7	A	3058	2942	16.95
8	A	3051	2935	15.35
9	A	1556	1497	11.13
10	A	1538	1480	2.38
11	A	1533	1475	5.01
12	A	1524	1466	3.28
13	A	1459	1404	8.69
14	A	1443	1388	14.18
15	A	1410	1356	13.56
16	A	1380	1327	0.85
17	A	1307	1257	66.81
18	A	1227	1181	16.90
19	A	1171	1127	20.97
20	A	1159	1115	18.55
21	A	986	948	1.48
22	A	967	931	0.49
23	A	915	880	5.61
24	A	882	849	2.94
25	A	797	767	7.77
26	A	482	464	7.08
27	A	460	442	7.04
28	A	351	337	1.81
29	A	273	263	4.17
30	A	235	226	0.41
31	A	203	195	0.35
32	A	128	124	7.11
33	A	114	109	164.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.951	-0.115	-0.217
H2	-2.518	-0.225	0.580
O3	-0.653	-0.702	0.346
C4	1.678	-0.793	0.008
H5	1.850	-0.794	1.089
H6	1.569	-1.828	-0.330
H7	2.554	-0.354	-0.481
C8	0.494	1.476	0.127
H9	0.707	1.525	1.202
H10	1.284	2.017	-0.407
H11	-0.459	1.975	-0.066
C12	0.432	0.024	-0.337
H13	0.225	-0.028	-1.413

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9840	1.5311	3.6981	4.0758	3.9159	4.5194	2.9375	3.4300	3.8789	2.5726	2.3899	2.4848
H2	0.9840		1.9386	4.2721	4.4338	4.4829	5.1836	3.4889	3.7214	4.5228	3.0820	3.0990	3.3963
O3	1.5311	1.9386		2.3570	2.6127	2.5812	3.3306	2.4713	2.7459	3.4218	2.7153	1.4733	2.0780
C4	3.6981	4.2721	2.3570		1.0953	1.0936	1.0955	2.5624	2.7826	2.8673	3.4978	1.5293	2.1705
H5	4.0758	4.4338	2.6127	1.0953		1.7778	1.7763	2.8140	2.5882	3.2342	3.7862	2.1713	3.0798
H6	3.9159	4.4829	2.5812	1.0936	1.7778		1.7789	3.5044	3.7855	3.8556	4.3179	2.1733	2.4930
H7	4.5194	5.1836	3.3306	1.0955	1.7763	1.7789		2.8226	3.1269	2.6910	3.8316	2.1609	2.5297
C8	2.9375	3.4889	2.4713	2.5624	2.8140	3.5044	2.8226		1.0961	1.0962	1.0930	1.5256	2.1699
H9	3.4300	3.7214	2.7459	2.7826	2.5882	3.7855	3.1269	1.0961		1.7784	1.7799	2.1667	3.0789
H10	3.8789	4.5228	3.4218	2.8673	3.2342	3.8556	2.6910	1.0962	1.7784		1.7767	2.1680	2.5128
H11	2.5726	3.0820	2.7153	3.4978	3.7862	4.3179	3.8316	1.0930	1.7799	1.7767		2.1617	2.5094
C12	2.3899	3.0990	1.4733	1.5293	2.1713	2.1733	2.1609	1.5256	2.1667	2.1680	2.1617		1.0968
H13	2.4848	3.3963	2.0780	2.1705	3.0798	2.4930	2.5297	2.1699	3.0789	2.5128	2.5094	1.0968

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.379	H2	O1	O3	98.502
O3	C12	C4	103.421	O3	C12	C8	110.976
O3	C12	H13	106.989	C4	C12	C8	114.020
C4	C12	H13	110.397	H5	C4	H6	108.625
H5	C4	H7	108.353	H5	C4	C12	110.551
H6	C4	H7	108.713	H6	C4	C12	110.812
H7	C4	C12	109.726	C8	C12	H13	110.609
H9	C8	H10	108.425	H9	C8	H11	108.793
H9	C8	C12	110.396	H10	C8	H11	108.494
H10	C8	C12	110.489	H11	C8	C12	110.187

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

using model chemistry: B3LYP/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	-0.395
2	H	0.384
3	O	-0.335
4	C	-0.411
5	H	0.150
6	H	0.158
7	H	0.143
8	C	-0.404
9	H	0.137
10	H	0.131
11	H	0.162
12	C	0.131
13	H	0.150

	x	y	z	Total
	0.676	0.773	0.656	1.219
CHELPG
AIM
ESP

	x	y	z
x	7.807	-0.261	-0.164
y	-0.261	5.522	-0.209
z	-0.164	-0.209	5.323

<r²>	136.327
(<r²>)^1/2	11.676

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

using model chemistry: B3LYP/6-31G

States and conformations

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