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	hartrees
Energy at 0K	-269.470521
Energy at 298.15K	-269.479474
Nuclear repulsion energy	191.079776

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3635	3494	17.93
2	A	3163	3040	27.45
3	A	3153	3031	42.23
4	A	3148	3026	51.63
5	A	3136	3014	18.05
6	A	3065	2947	28.91
7	A	3053	2935	22.61
8	A	3048	2930	19.96
9	A	1533	1474	17.76
10	A	1515	1456	2.61
11	A	1510	1452	9.59
12	A	1500	1442	5.08
13	A	1440	1385	17.65
14	A	1425	1370	27.37
15	A	1387	1334	13.42
16	A	1364	1311	1.85
17	A	1303	1252	67.78
18	A	1211	1164	18.72
19	A	1171	1126	25.01
20	A	1149	1105	25.02
21	A	968	930	0.63
22	A	958	921	1.39
23	A	928	892	6.31
24	A	889	855	5.56
25	A	791	760	7.27
26	A	478	460	7.88
27	A	449	432	8.71
28	A	344	331	1.53
29	A	272	261	5.99
30	A	219	211	1.07
31	A	178	172	0.31
32	A	135	130	75.20
33	A	111	107	102.68

Atom	x (Å)	y (Å)	z (Å)
O1	1.950	-0.017	0.123
H2	2.564	-0.789	0.068
O3	0.672	-0.687	-0.351
C4	-1.666	-0.824	-0.001
H5	-1.833	-0.840	-1.085
H6	-1.549	-1.856	0.350
H7	-2.551	-0.389	0.479
C8	-0.527	1.476	-0.122
H9	-0.758	1.523	-1.194
H10	-1.321	1.997	0.430
H11	0.420	1.997	0.053
C12	-0.429	0.018	0.342
H13	-0.217	-0.028	1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9867	1.5191	3.7072	4.0558	3.9597	4.5302	2.9034	3.3827	3.8537	2.5309	2.3897	2.5256
H2	0.9867		1.9404	4.2301	4.5454	4.2585	5.1462	3.8364	4.2390	4.7933	3.5150	3.1114	3.1837
O3	1.5191	1.9404		2.3677	2.6144	2.6062	3.3410	2.4836	2.7638	3.4324	2.7254	1.4793	2.0879
C4	3.7072	4.2301	2.3677		1.0965	1.0958	1.0971	2.5698	2.7854	2.8746	3.5087	1.5352	2.1798
H5	4.0558	4.5454	2.6144	1.0965		1.7805	1.7793	2.8280	2.5990	3.2568	3.7970	2.1778	3.0891
H6	3.9597	4.2585	2.6062	1.0958	1.7805		1.7810	3.5172	3.7985	3.8601	4.3368	2.1832	2.5019
H7	4.5302	5.1462	3.3410	1.0971	1.7793	1.7810		2.8166	3.1095	2.6840	3.8333	2.1645	2.5415
C8	2.9034	3.8364	2.4836	2.5698	2.8280	3.5172	2.8166		1.0970	1.0982	1.0946	1.5335	2.1765
H9	3.3827	4.2390	2.7638	2.7854	2.5990	3.7985	3.1095	1.0970		1.7829	1.7789	2.1754	3.0870
H10	3.8537	4.7933	3.4324	2.8746	3.2568	3.8601	2.6840	1.0982	1.7829		1.7809	2.1722	2.5093
H11	2.5309	3.5150	2.7254	3.5087	3.7970	4.3368	3.8333	1.0946	1.7789	1.7809		2.1725	2.5247
C12	2.3897	3.1114	1.4793	1.5352	2.1778	2.1832	2.1645	1.5335	2.1754	2.1722	2.1725		1.0995
H13	2.5256	3.1837	2.0879	2.1798	3.0891	2.5019	2.5415	2.1765	3.0870	2.5093	2.5247	1.0995

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.677	H2	O1	O3	99.286
O3	C12	C4	103.504	O3	C12	C8	111.031
O3	C12	H13	107.201	C4	C12	C8	113.738
C4	C12	H13	110.566	H5	C4	H6	108.615
H5	C4	H7	108.411	H5	C4	C12	110.579
H6	C4	H7	108.616	H6	C4	C12	111.054
H7	C4	C12	109.502	C8	C12	H13	110.423
H9	C8	H10	108.623	H9	C8	H11	108.523
H9	C8	C12	110.483	H10	C8	H11	108.609
H10	C8	C12	110.155	H11	C8	C12	110.393

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

using model chemistry: B3LYP/SDD

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	-0.383
2	H	0.366
3	O	-0.241
4	C	-0.645
5	H	0.212
6	H	0.217
7	H	0.194
8	C	-0.627
9	H	0.201
10	H	0.182
11	H	0.239
12	C	0.100
13	H	0.185

	x	y	z	Total
	-0.703	-0.494	0.868	1.221
CHELPG
AIM
ESP

	x	y	z
x	7.818	0.040	0.163
y	0.040	5.903	0.182
z	0.163	0.182	4.884

<r²>	136.693
(<r²>)^1/2	11.692

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

using model chemistry: B3LYP/SDD

States and conformations

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