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	hartrees
Energy at 0K	-269.448172
Energy at 298.15K	-269.457512
Nuclear repulsion energy	195.254122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3763	3622	21.48
2	A	3136	3019	23.24
3	A	3130	3013	23.17
4	A	3126	3010	45.94
5	A	3113	2997	16.40
6	A	3051	2937	18.20
7	A	3042	2928	23.90
8	A	3037	2924	17.99
9	A	1527	1470	10.42
10	A	1507	1451	4.44
11	A	1498	1442	2.91
12	A	1492	1436	2.90
13	A	1425	1372	1.67
14	A	1413	1360	37.32
15	A	1408	1356	39.89
16	A	1384	1332	12.09
17	A	1354	1304	16.83
18	A	1200	1156	4.19
19	A	1184	1140	33.17
20	A	1151	1108	13.27
21	A	975	939	2.86
22	A	955	919	2.35
23	A	933	898	1.98
24	A	915	881	10.10
25	A	832	801	2.98
26	A	507	488	6.05
27	A	470	453	4.53
28	A	351	338	0.42
29	A	289	278	4.36
30	A	264	254	44.14
31	A	220	212	78.87
32	A	201	194	31.12
33	A	138	133	6.49

Atom	x (Å)	y (Å)	z (Å)
O1	-1.898	-0.190	-0.189
H2	-2.275	0.205	0.608
O3	-0.651	-0.699	0.315
C4	1.657	-0.764	0.031
H5	1.821	-0.753	1.112
H6	1.573	-1.804	-0.293
H7	2.532	-0.320	-0.452
C8	0.454	1.469	0.102
H9	0.623	1.544	1.181
H10	1.262	2.002	-0.408
H11	-0.482	1.975	-0.143
C12	0.406	0.014	-0.333
H13	0.231	-0.047	-1.415

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9658	1.4384	3.6084	3.9803	3.8296	4.4397	2.8933	3.3526	3.8524	2.5877	2.3178	2.4609
H2	0.9658		1.8817	4.0908	4.2366	4.4334	4.9499	3.0496	3.2430	4.0951	2.6286	2.8476	3.2298
O3	1.4384	1.8817		2.3263	2.5977	2.5566	3.2951	2.4424	2.7204	3.3873	2.7180	1.4299	2.0480
C4	3.6084	4.0908	2.3263		1.0937	1.0920	1.0929	2.5382	2.7784	2.8285	3.4805	1.5182	2.1546
H5	3.9803	4.2366	2.5977	1.0937		1.7720	1.7714	2.7981	2.5915	3.1958	3.7848	2.1635	3.0686
H6	3.8296	4.4334	2.5566	1.0920	1.7720		1.7733	3.4816	3.7790	3.8200	4.3045	2.1608	2.4801
H7	4.4397	4.9499	3.2951	1.0929	1.7714	1.7733		2.7974	3.1277	2.6469	3.8012	2.1552	2.5097
C8	2.8933	3.0496	2.4424	2.5382	2.7981	3.4816	2.7974		1.0948	1.0939	1.0920	1.5194	2.1557
H9	3.3526	3.2430	2.7204	2.7784	2.5915	3.7790	3.1277	1.0948		1.7727	1.7777	2.1631	3.0693
H10	3.8524	4.0951	3.3873	2.8285	3.1958	3.8200	2.6469	1.0939	1.7727		1.7646	2.1654	2.5045
H11	2.5877	2.6286	2.7180	3.4805	3.7848	4.3045	3.8012	1.0920	1.7777	1.7646		2.1612	2.4925
C12	2.3178	2.8476	1.4299	1.5182	2.1635	2.1608	2.1552	1.5194	2.1631	2.1654	2.1612		1.0975
H13	2.4609	3.2298	2.0480	2.1546	3.0686	2.4801	2.5097	2.1557	3.0693	2.5045	2.4925	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.818	H2	O1	O3	101.185
O3	C12	C4	104.164	O3	C12	C8	111.779
O3	C12	H13	107.526	C4	C12	C8	113.354
C4	C12	H13	109.872	H5	C4	H6	108.333
H5	C4	H7	108.216	H5	C4	C12	110.807
H6	C4	H7	108.510	H6	C4	C12	110.701
H7	C4	C12	110.193	C8	C12	H13	109.873
H9	C8	H10	108.183	H9	C8	H11	108.766
H9	C8	C12	110.625	H10	C8	H11	107.664
H10	C8	C12	110.865	H11	C8	C12	110.640

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

using model chemistry: B3PW91/6-311G*

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	-0.415
2	H	0.411
3	O	-0.233
4	C	-0.665
5	H	0.226
6	H	0.241
7	H	0.225
8	C	-0.666
9	H	0.217
10	H	0.222
11	H	0.230
12	C	-0.005
13	H	0.212

	x	y	z	Total
	0.745	1.514	0.677	1.818
CHELPG
AIM
ESP

	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>	132.137
(<r²>)^1/2	11.495

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

using model chemistry: B3PW91/6-311G*

States and conformations

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