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	hartrees
Energy at 0K	-267.937280
Energy at 298.15K	-267.946989
Nuclear repulsion energy	197.308046

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4151	3754	45.20
2	A	3266	2953	55.60
3	A	3262	2950	35.90
4	A	3257	2945	100.59
5	A	3240	2930	11.57
6	A	3214	2907	9.32
7	A	3191	2886	26.27
8	A	3182	2878	22.52
9	A	1648	1491	8.03
10	A	1629	1473	2.36
11	A	1621	1466	1.60
12	A	1617	1462	3.01
13	A	1590	1438	33.46
14	A	1556	1407	27.22
15	A	1551	1403	24.20
16	A	1516	1371	21.58
17	A	1491	1348	9.62
18	A	1304	1179	3.82
19	A	1295	1171	46.12
20	A	1247	1128	9.40
21	A	1196	1081	3.03
22	A	1031	932	10.70
23	A	1015	918	6.27
24	A	1007	910	10.25
25	A	890	805	3.30
26	A	552	500	7.17
27	A	504	456	5.52
28	A	379	343	0.37
29	A	319	289	3.78
30	A	274	248	27.80
31	A	240	217	111.53
32	A	222	201	37.29
33	A	145	131	6.56

Atom	x (Å)	y (Å)	z (Å)
O1	-1.869	-0.187	-0.187
H2	-2.294	0.175	0.570
O3	-0.671	-0.661	0.317
C4	1.636	-0.787	0.032
H5	1.804	-0.777	1.103
H6	1.534	-1.818	-0.285
H7	2.508	-0.363	-0.453
C8	0.477	1.466	0.098
H9	0.632	1.542	1.170
H10	1.306	1.959	-0.400
H11	-0.428	2.000	-0.159
C12	0.393	0.008	-0.328
H13	0.215	-0.052	-1.397

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9411	1.3831	3.5626	3.9371	3.7743	4.3888	2.8840	3.3297	3.8379	2.6196	2.2748	2.4134
H2	0.9411		1.8432	4.0824	4.2411	4.3998	4.9402	3.0940	3.2856	4.1335	2.7109	2.8389	3.1966
O3	1.3831	1.8432		2.3283	2.5995	2.5619	3.2851	2.4266	2.6977	3.3596	2.7145	1.4131	2.0234
C4	3.5626	4.0824	2.3283		1.0848	1.0830	1.0844	2.5342	2.7800	2.7999	3.4741	1.5187	2.1447
H5	3.9371	4.2411	2.5995	1.0848		1.7566	1.7579	2.7924	2.5985	3.1611	3.7801	2.1574	3.0495
H6	3.7743	4.3998	2.5619	1.0830	1.7566		1.7590	3.4704	3.7707	3.7858	4.2947	2.1531	2.4683
H7	4.3888	4.9402	3.2851	1.0844	1.7579	1.7590		2.7881	3.1280	2.6161	3.7811	2.1511	2.4991
C8	2.8840	3.0940	2.4266	2.5342	2.7924	3.4704	2.7881		1.0859	1.0851	1.0828	1.5210	2.1459
H9	3.3297	3.2856	2.6977	2.7800	2.5985	3.7707	3.1280	1.0859		1.7583	1.7614	2.1575	3.0498
H10	3.8379	4.1335	3.3596	2.7999	3.1611	3.7858	2.6161	1.0851	1.7583		1.7508	2.1554	2.4955
H11	2.6196	2.7109	2.7145	3.4741	3.7801	4.2947	3.7811	1.0828	1.7614	1.7508		2.1619	2.4811
C12	2.2748	2.8389	1.4131	1.5187	2.1574	2.1531	2.1511	1.5210	2.1575	2.1554	2.1619		1.0848
H13	2.4134	3.1966	2.0234	2.1447	3.0495	2.4683	2.4991	2.1459	3.0498	2.4955	2.4811	1.0848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.887	H2	O1	O3	103.304
O3	C12	C4	105.098	O3	C12	C8	111.537
O3	C12	H13	107.474	C4	C12	C8	112.963
C4	C12	H13	109.810	H5	C4	H6	108.248
H5	C4	H7	108.270	H5	C4	C12	110.825
H6	C4	H7	108.498	H6	C4	C12	110.581
H7	C4	C12	110.339	C8	C12	H13	109.738
H9	C8	H10	108.176	H9	C8	H11	108.625
H9	C8	C12	110.603	H10	C8	H11	107.721
H10	C8	C12	110.478	H11	C8	C12	111.134

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

using model chemistry: HF/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	CHELPG	ESP
1	O	-0.458	-0.491	-0.506
2	H	0.439	0.466	0.474
3	O	-0.286	-0.327	-0.296
4	C	-0.634	-0.404	-0.585
5	H	0.214	0.100	0.154
6	H	0.230	0.101	0.147
7	H	0.210	0.086	0.142
8	C	-0.633	-0.357	-0.554
9	H	0.206	0.090	0.148
10	H	0.210	0.072	0.132
11	H	0.222	0.071	0.124
12	C	0.079	0.611	0.600
13	H	0.200	-0.015	0.022

	x	y	z	Total
	0.697	1.545	0.632	1.809
CHELPG
AIM
ESP	0.702	1.544	0.644	1.815

	x	y	z
x	7.042	-0.377	-0.026
y	-0.377	5.735	0.029
z	-0.026	0.029	5.393

<r²>	130.660
(<r²>)^1/2	11.431

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

using model chemistry: HF/6-311G*

States and conformations

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