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	hartrees
Energy at 0K	-269.321112
Energy at 298.15K	-269.330021
Nuclear repulsion energy	189.038640

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3420	3394	8.89
2	A	3071	3048	21.76
3	A	3069	3046	23.70
4	A	3055	3032	43.24
5	A	3041	3018	18.45
6	A	2982	2959	18.99
7	A	2974	2951	15.95
8	A	2974	2951	22.45
9	A	1519	1507	9.14
10	A	1502	1490	1.62
11	A	1495	1484	4.75
12	A	1485	1474	3.27
13	A	1416	1406	6.16
14	A	1400	1389	9.45
15	A	1365	1355	14.72
16	A	1322	1312	2.15
17	A	1235	1225	50.56
18	A	1186	1177	21.58
19	A	1124	1115	21.93
20	A	1117	1108	13.18
21	A	958	951	1.93
22	A	933	926	0.25
23	A	858	851	3.75
24	A	809	803	3.62
25	A	759	753	6.51
26	A	462	458	4.97
27	A	442	438	7.69
28	A	339	336	1.84
29	A	260	258	3.80
30	A	230	228	0.48
31	A	196	194	0.33
32	A	142	141	114.56
33	A	120	119	35.42

Atom	x (Å)	y (Å)	z (Å)
O1	-1.988	-0.129	-0.221
H2	-2.504	-0.144	0.633
O3	-0.646	-0.725	0.347
C4	1.702	-0.789	0.009
H5	1.873	-0.790	1.099
H6	1.603	-1.830	-0.334
H7	2.581	-0.337	-0.480
C8	0.488	1.491	0.128
H9	0.707	1.544	1.208
H10	1.271	2.049	-0.415
H11	-0.481	1.978	-0.062
C12	0.441	0.028	-0.342
H13	0.239	-0.026	-1.427

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9982	1.5743	3.7554	4.1337	3.9747	4.5814	2.9790	3.4792	3.9242	2.5950	2.4369	2.5344
H2	0.9982		1.9671	4.3002	4.4488	4.5429	5.2092	3.4467	3.6732	4.4897	3.0132	3.1069	3.4323
O3	1.5743	1.9671		2.3733	2.6302	2.5963	3.3546	2.4995	2.7791	3.4572	2.7390	1.4917	2.1021
C4	3.7554	4.3002	2.3733		1.1027	1.1009	1.1031	2.5858	2.8047	2.9010	3.5248	1.5430	2.1873
H5	4.1337	4.4488	2.6302	1.1027		1.7907	1.7884	2.8400	2.6109	3.2727	3.8145	2.1901	3.1037
H6	3.9747	4.5429	2.5963	1.1009	1.7907		1.7914	3.5337	3.8159	3.8938	4.3493	2.1916	2.5117
H7	4.5814	5.2092	3.3546	1.1031	1.7884	1.7914		2.8453	3.1463	2.7227	3.8617	2.1758	2.5458
C8	2.9790	3.4467	2.4995	2.5858	2.8400	3.5337	2.8453		1.1036	1.1040	1.1006	1.5373	2.1870
H9	3.4792	3.6732	2.7791	2.8047	2.6109	3.8159	3.1463	1.1036		1.7907	1.7927	2.1842	3.1031
H10	3.9242	4.4897	3.4572	2.9010	3.2727	3.8938	2.7227	1.1040	1.7907		1.7887	2.1854	2.5290
H11	2.5950	3.0132	2.7390	3.5248	3.8145	4.3493	3.8617	1.1006	1.7927	1.7887		2.1748	2.5298
C12	2.4369	3.1069	1.4917	1.5430	2.1901	2.1916	2.1758	1.5373	2.1842	2.1854	2.1748		1.1049
H13	2.5344	3.4323	2.1021	2.1873	3.1037	2.5117	2.5458	2.1870	3.1031	2.5290	2.5298	1.1049

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	105.248	H2	O1	O3	97.214
O3	C12	C4	102.884	O3	C12	C8	111.208
O3	C12	H13	107.167	C4	C12	C8	114.167
C4	C12	H13	110.293	H5	C4	H6	108.697
H5	C4	H7	108.342	H5	C4	C12	110.642
H6	C4	H7	108.733	H6	C4	C12	110.866
H7	C4	C12	109.499	C8	C12	H13	110.667
H9	C8	H10	108.416	H9	C8	H11	108.837
H9	C8	C12	110.524	H10	C8	H11	108.453
H10	C8	C12	110.591	H11	C8	C12	109.962

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

using model chemistry: BLYP/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
1	O	-0.373
2	H	0.362
3	O	-0.307
4	C	-0.373
5	H	0.135
6	H	0.143
7	H	0.131
8	C	-0.366
9	H	0.122
10	H	0.117
11	H	0.143
12	C	0.137
13	H	0.130

	x	y	z	Total
	0.791	0.913	0.712	1.402
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>	139.186
(<r²>)^1/2	11.798

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

using model chemistry: BLYP/6-31G

States and conformations

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