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	hartrees
Energy at 0K	-267.875660
Energy at 298.15K	-267.885333
HF Energy	-267.875660
Nuclear repulsion energy	196.936465

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4093	3678	63.32
2	A	3294	2960	42.06
3	A	3291	2957	26.93
4	A	3283	2950	79.06
5	A	3269	2937	11.67
6	A	3236	2908	13.46
7	A	3216	2889	22.26
8	A	3207	2882	19.41
9	A	1658	1490	5.68
10	A	1640	1473	1.88
11	A	1633	1467	1.12
12	A	1629	1463	0.96
13	A	1575	1415	0.92
14	A	1567	1408	28.38
15	A	1557	1399	46.06
16	A	1521	1366	24.10
17	A	1500	1347	22.52
18	A	1310	1177	5.42
19	A	1299	1167	44.41
20	A	1250	1123	9.59
21	A	1182	1062	1.89
22	A	1036	931	7.65
23	A	1019	916	4.96
24	A	1011	908	12.08
25	A	893	802	3.84
26	A	550	494	6.73
27	A	505	453	5.39
28	A	378	340	0.39
29	A	318	286	3.55
30	A	271	244	13.86
31	A	237	213	95.26
32	A	224	201	47.97
33	A	143	128	6.02

Atom	x (Å)	y (Å)	z (Å)
O1	-1.873	-0.185	-0.190
H2	-2.295	0.156	0.589
O3	-0.667	-0.667	0.318
C4	1.642	-0.783	0.031
H5	1.808	-0.767	1.104
H6	1.542	-1.815	-0.284
H7	2.511	-0.354	-0.456
C8	0.472	1.466	0.100
H9	0.630	1.538	1.172
H10	1.297	1.963	-0.400
H11	-0.439	1.995	-0.154
C12	0.394	0.008	-0.330
H13	0.218	-0.051	-1.399

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9491	1.3945	3.5721	3.9448	3.7854	4.3955	2.8833	3.3304	3.8361	2.6105	2.2800	2.4199
H2	0.9491		1.8448	4.0856	4.2373	4.4016	4.9449	3.1008	3.2876	4.1415	2.7167	2.8460	3.2113
O3	1.3945	1.8448		2.3290	2.5985	2.5611	3.2855	2.4282	2.6971	3.3605	2.7131	1.4148	2.0273
C4	3.5721	4.0856	2.3290		1.0850	1.0835	1.0848	2.5359	2.7767	2.8012	3.4753	1.5209	2.1464
H5	3.9448	4.2373	2.5985	1.0850		1.7590	1.7594	2.7889	2.5892	3.1584	3.7756	2.1577	3.0497
H6	3.7854	4.4016	2.5611	1.0835	1.7590		1.7609	3.4723	3.7672	3.7878	4.2958	2.1549	2.4711
H7	4.3955	4.9449	3.2855	1.0848	1.7594	1.7609		2.7891	3.1251	2.6166	3.7827	2.1513	2.4974
C8	2.8833	3.1008	2.4282	2.5359	2.7889	3.4723	2.7891		1.0860	1.0854	1.0832	1.5221	2.1475
H9	3.3304	3.2876	2.6971	2.7767	2.5892	3.7672	3.1251	1.0860		1.7600	1.7630	2.1569	3.0499
H10	3.8361	4.1415	3.3605	2.8012	3.1584	3.7878	2.6166	1.0854	1.7600		1.7537	2.1548	2.4937
H11	2.6105	2.7167	2.7131	3.4753	3.7756	4.2958	3.7827	1.0832	1.7630	1.7537		2.1614	2.4834
C12	2.2800	2.8460	1.4148	1.5209	2.1577	2.1549	2.1513	1.5221	2.1569	2.1548	2.1614		1.0844
H13	2.4199	3.2113	2.0273	2.1464	3.0497	2.4711	2.4974	2.1475	3.0499	2.4937	2.4834	1.0844

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.499	H2	O1	O3	102.169
O3	C12	C4	104.940	O3	C12	C8	111.486
O3	C12	H13	107.689	C4	C12	C8	112.891
C4	C12	H13	109.808	H5	C4	H6	108.418
H5	C4	H7	108.358	H5	C4	C12	110.676
H6	C4	H7	108.604	H6	C4	C12	110.543
H7	C4	C12	110.176	C8	C12	H13	109.813
H9	C8	H10	108.293	H9	C8	H11	108.732
H9	C8	C12	110.471	H10	C8	H11	107.928
H10	C8	C12	110.337	H11	C8	C12	110.994

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

using model chemistry: HF/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	-0.455
2	H	0.458
3	O	-0.380
4	C	-0.501
5	H	0.172
6	H	0.186
7	H	0.166
8	C	-0.505
9	H	0.163
10	H	0.162
11	H	0.179
12	C	0.185
13	H	0.170

	x	y	z	Total
	0.723	1.474	0.617	1.754
CHELPG	0.720	1.463	0.625	1.746
AIM	-0.705	-0.130	0.419	0.830
ESP	0.723	1.465	0.627	1.750

	x	y	z
x	6.849	-0.342	-0.028
y	-0.342	5.423	0.024
z	-0.028	0.024	5.183

<r²>	130.759
(<r²>)^1/2	11.435

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

using model chemistry: HF/6-31G*

States and conformations

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