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	hartrees
Energy at 0K	-268.130013
Energy at 298.15K	-268.139189
Nuclear repulsion energy	196.116604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3675	3620	46.40
2	A	3093	3046	7.58
3	A	3082	3036	7.88
4	A	3079	3032	14.94
5	A	3069	3023	11.39
6	A	2990	2945	11.44
7	A	2980	2935	14.86
8	A	2941	2897	26.92
9	A	1447	1425	13.17
10	A	1424	1402	6.09
11	A	1414	1393	4.84
12	A	1408	1387	3.19
13	A	1353	1332	18.61
14	A	1343	1323	38.29
15	A	1318	1298	15.01
16	A	1305	1286	31.92
17	A	1274	1255	30.99
18	A	1154	1137	24.77
19	A	1150	1133	6.02
20	A	1120	1103	14.61
21	A	942	928	12.37
22	A	925	911	4.40
23	A	899	885	2.42
24	A	888	875	3.67
25	A	827	815	2.99
26	A	501	494	5.79
27	A	462	455	4.27
28	A	343	338	0.58
29	A	283	278	1.67
30	A	259	255	20.65
31	A	201	198	29.74
32	A	181	179	96.87
33	A	141	139	5.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.880	-0.180	-0.179
H2	-2.273	0.119	0.668
O3	-0.630	-0.721	0.287
C4	1.655	-0.735	0.041
H5	1.801	-0.704	1.134
H6	1.594	-1.789	-0.276
H7	2.532	-0.271	-0.438
C8	0.422	1.455	0.106
H9	0.604	1.515	1.194
H10	1.219	2.015	-0.411
H11	-0.540	1.940	-0.127
C12	0.407	0.017	-0.341
H13	0.247	-0.040	-1.439

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9804	1.4396	3.5851	3.9441	3.8303	4.4208	2.8378	3.3063	3.8050	2.5081	2.3019	2.4760
H2	0.9804		1.8842	4.0683	4.1831	4.4147	4.9462	3.0598	3.2411	4.1176	2.6361	2.8659	3.2883
O3	1.4396	1.8842		2.2981	2.5751	2.5310	3.2751	2.4231	2.7103	3.3749	2.6938	1.4194	2.0517
C4	3.5851	4.0683	2.2981		1.1039	1.1017	1.1020	2.5140	2.7384	2.8207	3.4642	1.5057	2.1574
H5	3.9441	4.1831	2.5751	1.1039		1.7911	1.7873	2.7610	2.5227	3.1813	3.7505	2.1539	3.0788
H6	3.8303	4.4147	2.5310	1.1017	1.7911		1.7912	3.4699	3.7494	3.8243	4.2987	2.1619	2.4951
H7	4.4208	4.9462	3.2751	1.1020	1.7873	1.7912		2.7797	3.0938	2.6361	3.7977	2.1461	2.5053
C8	2.8378	3.0598	2.4231	2.5140	2.7610	3.4699	2.7797		1.1049	1.1031	1.1023	1.5054	2.1566
H9	3.3063	3.2411	2.7103	2.7384	2.5227	3.7494	3.0938	1.1049		1.7899	1.7987	2.1537	3.0787
H10	3.8050	4.1176	3.3749	2.8207	3.1813	3.8243	2.6361	1.1031	1.7899		1.7839	2.1575	2.4950
H11	2.5081	2.6361	2.6938	3.4642	3.7505	4.2987	3.7977	1.1023	1.7987	1.7839		2.1540	2.5017
C12	2.3019	2.8659	1.4194	1.5057	2.1539	2.1619	2.1461	1.5054	2.1537	2.1575	2.1540		1.1112
H13	2.4760	3.2883	2.0517	2.1574	3.0788	2.4951	2.5053	2.1566	3.0787	2.4950	2.5017	1.1112

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.250	H2	O1	O3	100.547
O3	C12	C4	103.524	O3	C12	C8	111.851
O3	C12	H13	107.719	C4	C12	C8	113.212
C4	C12	H13	110.143	H5	C4	H6	108.599
H5	C4	H7	108.237	H5	C4	C12	110.311
H6	C4	H7	108.742	H6	C4	C12	111.077
H7	C4	C12	109.806	C8	C12	H13	110.100
H9	C8	H10	108.312	H9	C8	H11	109.157
H9	C8	C12	110.244	H10	C8	H11	107.975
H10	C8	C12	110.659	H11	C8	C12	110.427

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

using model chemistry: LSDA/6-31+G**

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	-0.413
2	H	0.374
3	O	-0.124
4	C	-0.574
5	H	0.197
6	H	0.206
7	H	0.192
8	C	-0.632
9	H	0.191
10	H	0.187
11	H	0.207
12	C	0.012
13	H	0.178

	x	y	z	Total
	0.895	1.399	0.718	1.809
CHELPG
AIM
ESP

	x	y	z
x	8.615	-0.223	-0.038
y	-0.223	7.270	0.007
z	-0.038	0.007	6.637

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-31+G**

States and conformations

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