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	hartrees
Energy at 0K	-269.500347
Energy at 298.15K	-269.509664
Nuclear repulsion energy	194.271148

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3616	25.67
2	A	3140	3017	20.48
3	A	3137	3014	19.47
4	A	3130	3007	39.34
5	A	3118	2996	14.35
6	A	3056	2936	14.89
7	A	3047	2928	16.19
8	A	3032	2914	25.43
9	A	1529	1469	5.38
10	A	1509	1450	2.00
11	A	1502	1443	2.14
12	A	1494	1436	1.66
13	A	1425	1370	6.19
14	A	1415	1359	21.65
15	A	1387	1333	4.32
16	A	1374	1320	13.52
17	A	1343	1291	55.16
18	A	1201	1154	5.24
19	A	1180	1133	31.87
20	A	1145	1100	10.78
21	A	960	922	2.53
22	A	955	918	2.10
23	A	933	896	1.56
24	A	907	871	10.40
25	A	826	794	3.27
26	A	501	481	5.62
27	A	470	451	4.30
28	A	351	337	0.60
29	A	289	277	4.28
30	A	258	247	33.39
31	A	225	216	86.77
32	A	206	198	7.71
33	A	136	130	5.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.911	-0.191	-0.192
H2	-2.277	0.192	0.622
O3	-0.648	-0.709	0.317
C4	1.671	-0.761	0.030
H5	1.835	-0.745	1.113
H6	1.592	-1.802	-0.293
H7	2.541	-0.309	-0.455
C8	0.448	1.476	0.104
H9	0.633	1.549	1.181
H10	1.244	2.015	-0.420
H11	-0.501	1.967	-0.126
C12	0.409	0.015	-0.335
H13	0.238	-0.043	-1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9707	1.4574	3.6342	4.0048	3.8576	4.4613	2.9037	3.3743	3.8569	2.5792	2.3337	2.4792
H2	0.9707		1.8860	4.1039	4.2449	4.4475	4.9616	3.0563	3.2589	4.0995	2.6205	2.8566	3.2471
O3	1.4574	1.8860		2.3369	2.6066	2.5661	3.3047	2.4527	2.7353	3.3967	2.7161	1.4369	2.0594
C4	3.6342	4.1039	2.3369		1.0946	1.0929	1.0939	2.5503	2.7818	2.8443	3.4905	1.5260	2.1612
H5	4.0048	4.2449	2.6066	1.0946		1.7753	1.7740	2.8054	2.5903	3.2110	3.7870	2.1693	3.0743
H6	3.8576	4.4475	2.5661	1.0929	1.7753		1.7766	3.4944	3.7846	3.8350	4.3146	2.1687	2.4896
H7	4.4613	4.9616	3.3047	1.0939	1.7740	1.7766		2.8064	3.1255	2.6611	3.8128	2.1596	2.5106
C8	2.9037	3.0563	2.4527	2.5503	2.8054	3.4944	2.8064		1.0956	1.0948	1.0928	1.5261	2.1610
H9	3.3743	3.2589	2.7353	2.7818	2.5903	3.7846	3.1255	1.0956		1.7755	1.7801	2.1690	3.0744
H10	3.8569	4.0995	3.3967	2.8443	3.2110	3.8350	2.6611	1.0948	1.7755		1.7699	2.1693	2.4995
H11	2.5792	2.6205	2.7161	3.4905	3.7870	4.3146	3.8128	1.0928	1.7801	1.7699		2.1641	2.5015
C12	2.3337	2.8566	1.4369	1.5260	2.1693	2.1687	2.1596	1.5261	2.1690	2.1693	2.1641		1.0986
H13	2.4792	3.2471	2.0594	2.1612	3.0743	2.4896	2.5106	2.1610	3.0744	2.4995	2.5015	1.0986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.471	H2	O1	O3	99.994
O3	C12	C4	104.088	O3	C12	C8	111.708
O3	C12	H13	107.887	C4	C12	C8	113.356
C4	C12	H13	109.790	H5	C4	H6	108.494
H5	C4	H7	108.303	H5	C4	C12	110.664
H6	C4	H7	108.664	H6	C4	C12	110.715
H7	C4	C12	109.935	C8	C12	H13	109.763
H9	C8	H10	108.311	H9	C8	H11	108.864
H9	C8	C12	110.575	H10	C8	H11	108.014
H10	C8	C12	110.649	H11	C8	C12	110.351

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	-0.328
2	H	0.331
3	O	-0.315
4	C	-0.332
5	H	0.115
6	H	0.124
7	H	0.110
8	C	-0.329
9	H	0.105
10	H	0.105
11	H	0.113
12	C	0.205
13	H	0.097

	x	y	z	Total
	0.765	1.412	0.636	1.727
CHELPG
AIM
ESP

	x	y	z
x	7.465	-0.356	-0.104
y	-0.356	5.913	0.052
z	-0.104	0.052	5.530

<r²>	132.943
(<r²>)^1/2	11.530

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)