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	hartrees
Energy at 0K	-266.413290
Energy at 298.15K	-266.422744
Nuclear repulsion energy	194.081935

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3825	3464	44.13
2	A	3301	2990	16.85
3	A	3289	2979	50.11
4	A	3281	2971	31.04
5	A	3267	2959	1.32
6	A	3256	2949	3.56
7	A	3213	2910	16.77
8	A	3208	2905	12.03
9	A	1685	1526	11.73
10	A	1664	1507	1.56
11	A	1661	1504	4.35
12	A	1651	1495	2.44
13	A	1579	1430	10.73
14	A	1562	1415	15.62
15	A	1522	1379	13.00
16	A	1501	1359	5.45
17	A	1456	1318	87.82
18	A	1322	1197	17.68
19	A	1267	1147	31.41
20	A	1238	1121	12.92
21	A	1191	1078	3.39
22	A	1061	961	2.14
23	A	1027	930	0.27
24	A	976	884	17.22
25	A	861	780	5.23
26	A	516	468	9.91
27	A	481	435	5.67
28	A	373	338	2.40
29	A	298	270	5.23
30	A	259	235	0.13
31	A	225	204	0.45
32	A	146	132	94.35
33	A	132	120	94.61

Atom	x (Å)	y (Å)	z (Å)
O1	-1.900	-0.114	-0.205
H2	-2.502	-0.289	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	2.542	-0.339	-0.459
C8	0.472	1.465	0.128
H9	0.657	1.493	1.195
H10	1.267	1.999	-0.380
H11	-0.470	1.953	-0.078
C12	0.419	0.017	-0.347
H13	0.224	-0.033	-1.407

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9706	1.4689	3.6403	3.9887	3.8631	4.4546	2.8694	3.3288	3.8114	2.5168	2.3273	2.4426
H2	0.9706		1.8954	4.2354	4.3798	4.4288	5.1414	3.4773	3.6863	4.5034	3.0875	3.0673	3.3583
O3	1.4689	1.8954		2.3567	2.5908	2.5772	3.3181	2.4443	2.6922	3.3855	2.6821	1.4598	2.0611
C4	3.6403	4.2354	2.3567		1.0830	1.0821	1.0834	2.5462	2.7533	2.8342	3.4718	1.5276	2.1625
H5	3.9887	4.3798	2.5908	1.0830		1.7594	1.7627	2.7768	2.5421	3.1797	3.7392	2.1510	3.0502
H6	3.8631	4.4288	2.5772	1.0821	1.7594		1.7639	3.4774	3.7391	3.8167	4.2826	2.1560	2.4814
H7	4.4546	5.1414	3.3181	1.0834	1.7627	1.7639		2.8071	3.1059	2.6640	3.8032	2.1549	2.5221
C8	2.8694	3.4773	2.4443	2.5462	2.7768	3.4774	2.8071		1.0838	1.0836	1.0805	1.5247	2.1592
H9	3.3288	3.6863	2.6922	2.7533	2.5421	3.7391	3.1059	1.0838		1.7636	1.7609	2.1478	3.0479
H10	3.8114	4.5034	3.3855	2.8342	3.1797	3.8167	2.6640	1.0836	1.7636		1.7633	2.1560	2.5043
H11	2.5168	3.0875	2.6821	3.4718	3.7392	4.2826	3.8032	1.0805	1.7609	1.7633		2.1470	2.4885
C12	2.3273	3.0673	1.4598	1.5276	2.1510	2.1560	2.1549	1.5247	2.1478	2.1560	2.1470		1.0795
H13	2.4426	3.3583	2.0611	2.1625	3.0502	2.4814	2.5221	2.1592	3.0479	2.5043	2.4885	1.0795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.250	H2	O1	O3	99.956
O3	C12	C4	104.141	O3	C12	C8	109.952
O3	C12	H13	107.582	C4	C12	C8	113.060
C4	C12	H13	110.911	H5	C4	H6	108.706
H5	C4	H7	108.913	H5	C4	C12	109.788
H6	C4	H7	109.085	H6	C4	C12	110.240
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	109.131
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	ESP
1	O	-0.417	-0.461	-0.500
2	H	0.410	0.444	0.475
3	O	-0.383	-0.326	-0.344
4	C	-0.595	-0.370	-0.614
5	H	0.218	0.096	0.171
6	H	0.226	0.096	0.160
7	H	0.205	0.079	0.152
8	C	-0.600	-0.329	-0.457
9	H	0.207	0.085	0.128
10	H	0.195	0.067	0.098
11	H	0.234	0.067	0.125
12	C	0.068	0.558	0.589
13	H	0.232	-0.006	0.018

	x	y	z	Total
	0.462	0.657	0.552	0.975
CHELPG	0.720	1.463	0.625	1.746
AIM
ESP	0.446	0.648	0.569	0.971

	x	y	z
x	7.115	-0.269	-0.128
y	-0.269	4.917	-0.178
z	-0.128	-0.178	4.761

<r²>	133.152
(<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)