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	hartrees
Energy at 0K	-266.413290
Energy at 298.15K	-266.422729
Nuclear repulsion energy	194.081623

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3452	44.14
2	A	3301	2980	16.84
3	A	3289	2969	50.08
4	A	3281	2961	31.10
5	A	3267	2949	1.33
6	A	3256	2939	3.54
7	A	3213	2900	16.77
8	A	3208	2896	12.03
9	A	1685	1521	11.73
10	A	1664	1502	1.56
11	A	1661	1499	4.35
12	A	1651	1491	2.44
13	A	1579	1425	10.73
14	A	1562	1410	15.62
15	A	1522	1374	13.01
16	A	1501	1355	5.45
17	A	1456	1314	87.82
18	A	1322	1193	17.68
19	A	1267	1143	31.41
20	A	1238	1118	12.92
21	A	1191	1075	3.40
22	A	1061	957	2.14
23	A	1027	927	0.27
24	A	976	881	17.22
25	A	861	777	5.23
26	A	516	466	9.91
27	A	481	434	5.67
28	A	373	337	2.39
29	A	298	269	5.23
30	A	259	234	0.13
31	A	225	203	0.45
32	A	146	132	91.94
33	A	132	119	97.03

Atom	x (Å)	y (Å)	z (Å)
O1	-1.900	-0.114	-0.205
H2	-2.502	-0.288	0.536
O3	-0.661	-0.691	0.334
C4	1.672	-0.778	0.016
H5	1.816	-0.767	1.089
H6	1.572	-1.805	-0.310
H7	2.541	-0.339	-0.459
C8	0.473	1.465	0.128
H9	0.657	1.493	1.195
H10	1.267	1.999	-0.380
H11	-0.469	1.953	-0.078
C12	0.419	0.017	-0.347
H13	0.225	-0.033	-1.407

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9706	1.4688	3.6404	3.9887	3.8630	4.4546	2.8696	3.3289	3.8116	2.5171	2.3274	2.4427
H2	0.9706		1.8955	4.2355	4.3798	4.4287	5.1414	3.4774	3.6862	4.5035	3.0877	3.0673	3.3583
O3	1.4688	1.8955		2.3567	2.5909	2.5772	3.3181	2.4443	2.6921	3.3855	2.6822	1.4597	2.0611
C4	3.6404	4.2355	2.3567		1.0830	1.0821	1.0834	2.5462	2.7533	2.8340	3.4718	1.5277	2.1624
H5	3.9887	4.3798	2.5909	1.0830		1.7594	1.7627	2.7768	2.5422	3.1794	3.7392	2.1510	3.0501
H6	3.8630	4.4287	2.5772	1.0821	1.7594		1.7639	3.4773	3.7391	3.8166	4.2825	2.1560	2.4814
H7	4.4546	5.1414	3.3181	1.0834	1.7627	1.7639		2.8071	3.1061	2.6639	3.8031	2.1549	2.5220
C8	2.8696	3.4774	2.4443	2.5462	2.7768	3.4773	2.8071		1.0838	1.0836	1.0805	1.5247	2.1592
H9	3.3289	3.6862	2.6921	2.7533	2.5422	3.7391	3.1061	1.0838		1.7636	1.7609	2.1478	3.0479
H10	3.8116	4.5035	3.3855	2.8340	3.1794	3.8166	2.6639	1.0836	1.7636		1.7633	2.1560	2.5043
H11	2.5171	3.0877	2.6822	3.4718	3.7392	4.2825	3.8031	1.0805	1.7609	1.7633		2.1470	2.4885
C12	2.3274	3.0673	1.4597	1.5277	2.1510	2.1560	2.1549	1.5247	2.1478	2.1560	2.1470		1.0795
H13	2.4427	3.3583	2.0611	2.1624	3.0501	2.4814	2.5220	2.1592	3.0479	2.5043	2.4885	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.255	H2	O1	O3	99.958
O3	C12	C4	104.143	O3	C12	C8	109.954
O3	C12	H13	107.584	C4	C12	C8	113.058
C4	C12	H13	110.907	H5	C4	H6	108.707
H5	C4	H7	108.914	H5	C4	C12	109.788
H6	C4	H7	109.085	H6	C4	C12	110.239
H7	C4	C12	110.076	C8	C12	H13	110.853
H9	C8	H10	108.916	H9	C8	H11	108.896
H9	C8	C12	109.694	H10	C8	H11	109.132
H10	C8	C12	110.358	H11	C8	C12	109.818

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

using model chemistry: HF/3-21G*

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
1	O	-0.417	-0.493
2	H	0.410	0.473
3	O	-0.383	-0.358
4	C	-0.595	-0.455
5	H	0.218	0.128
6	H	0.226	0.119
7	H	0.205	0.106
8	C	-0.600	-0.370
9	H	0.207	0.101
10	H	0.195	0.072
11	H	0.234	0.102
12	C	0.068	0.572
13	H	0.232	0.003

	x	y	z	Total
	0.462	0.658	0.552	0.975
CHELPG	0.452	0.649	0.571	0.975
AIM
ESP

	x	y	z
x	7.115	-0.269	-0.128
y	-0.269	4.917	-0.177
z	-0.128	-0.177	4.761

<r²>	133.154
(<r²>)^1/2	11.539

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

using model chemistry: HF/3-21G*

States and conformations

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