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	hartrees
Energy at 0K	-269.384425
Energy at 298.15K	-269.393763
Nuclear repulsion energy	194.998985

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3743	3581	26.51
2	A	3158	3022	18.79
3	A	3153	3016	18.67
4	A	3149	3013	36.24
5	A	3137	3001	14.70
6	A	3070	2937	14.73
7	A	3061	2929	17.21
8	A	3049	2917	25.69
9	A	1539	1472	7.46
10	A	1520	1454	3.26
11	A	1512	1446	2.13
12	A	1505	1440	2.16
13	A	1434	1372	5.24
14	A	1424	1362	26.68
15	A	1404	1343	30.12
16	A	1392	1332	16.14
17	A	1359	1300	28.55
18	A	1207	1155	4.92
19	A	1194	1142	34.48
20	A	1156	1106	11.51
21	A	985	942	2.99
22	A	961	919	2.30
23	A	937	896	2.17
24	A	922	882	8.23
25	A	837	800	2.49
26	A	507	485	5.37
27	A	470	450	4.48
28	A	350	335	0.48
29	A	290	277	6.90
30	A	262	251	48.73
31	A	230	220	75.13
32	A	207	198	7.43
33	A	137	131	5.82

Atom	x (Å)	y (Å)	z (Å)
O1	-1.900	-0.192	-0.188
H2	-2.255	0.216	0.619
O3	-0.649	-0.705	0.313
C4	1.662	-0.760	0.032
H5	1.826	-0.741	1.115
H6	1.582	-1.803	-0.288
H7	2.534	-0.311	-0.455
C8	0.448	1.471	0.102
H9	0.627	1.545	1.181
H10	1.252	2.006	-0.417
H11	-0.496	1.971	-0.136
C12	0.404	0.013	-0.335
H13	0.235	-0.045	-1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9716	1.4424	3.6145	3.9861	3.8381	4.4437	2.8925	3.3585	3.8497	2.5796	2.3184	2.4694
H2	0.9716		1.8763	4.0794	4.2211	4.4294	4.9357	3.0247	3.2226	4.0710	2.5968	2.8322	3.2285
O3	1.4424	1.8763		2.3290	2.6022	2.5580	3.2977	2.4463	2.7284	3.3904	2.7176	1.4302	2.0540
C4	3.6145	4.0794	2.3290		1.0956	1.0941	1.0949	2.5415	2.7764	2.8323	3.4850	1.5219	2.1577
H5	3.9861	4.2211	2.6022	1.0956		1.7768	1.7755	2.7967	2.5829	3.1974	3.7832	2.1667	3.0726
H6	3.8381	4.4294	2.5580	1.0941	1.7768		1.7780	3.4872	3.7794	3.8257	4.3109	2.1656	2.4871
H7	4.4437	4.9357	3.2977	1.0949	1.7755	1.7780		2.7994	3.1243	2.6482	3.8061	2.1574	2.5066
C8	2.8925	3.0247	2.4463	2.5415	2.7967	3.4872	2.7994		1.0966	1.0957	1.0941	1.5224	2.1581
H9	3.3585	3.2226	2.7284	2.7764	2.5829	3.7794	3.1243	1.0966		1.7767	1.7821	2.1665	3.0731
H10	3.8497	4.0710	3.3904	2.8323	3.1974	3.8257	2.6482	1.0957	1.7767		1.7704	2.1667	2.4988
H11	2.5796	2.5968	2.7176	3.4850	3.7832	4.3109	3.8061	1.0941	1.7821	1.7704		2.1635	2.4988
C12	2.3184	2.8322	1.4302	1.5219	2.1667	2.1656	2.1574	1.5224	2.1665	2.1667	2.1635		1.0992
H13	2.4694	3.2285	2.0540	2.1577	3.0726	2.4871	2.5066	2.1581	3.0731	2.4988	2.4988	1.0992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.628	H2	O1	O3	100.197
O3	C12	C4	104.127	O3	C12	C8	111.864
O3	C12	H13	107.883	C4	C12	C8	113.198
C4	C12	H13	109.758	H5	C4	H6	108.473
H5	C4	H7	108.298	H5	C4	C12	110.684
H6	C4	H7	108.640	H6	C4	C12	110.689
H7	C4	C12	109.990	C8	C12	H13	109.767
H9	C8	H10	108.272	H9	C8	H11	108.876
H9	C8	C12	110.582	H10	C8	H11	107.891
H10	C8	C12	110.650	H11	C8	C12	110.490

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	O	-0.416	-0.423
2	H	0.422	0.413
3	O	-0.305	-0.266
4	C	-0.531	-0.549
5	H	0.178	0.155
6	H	0.190	0.146
7	H	0.175	0.140
8	C	-0.530	-0.551
9	H	0.168	0.148
10	H	0.170	0.138
11	H	0.178	0.127
12	C	0.136	0.490
13	H	0.164	0.030

	x	y	z	Total
	0.779	1.474	0.653	1.790
CHELPG
AIM
ESP	0.786	1.460	0.665	1.786

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.975
(<r²>)^1/2	11.488

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

using model chemistry: B3PW91/6-31G*

States and conformations

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