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	hartrees
Energy at 0K	-267.918956
Energy at 298.15K	-267.928128
Nuclear repulsion energy	189.873161

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3236	3218	3.21
2	A	3066	3049	13.32
3	A	3059	3042	22.31
4	A	3054	3037	39.77
5	A	3043	3026	11.85
6	A	2988	2972	13.53
7	A	2981	2965	17.88
8	A	2971	2954	19.22
9	A	1548	1540	8.15
10	A	1528	1519	0.76
11	A	1518	1510	5.52
12	A	1509	1500	3.30
13	A	1417	1409	8.48
14	A	1398	1390	11.74
15	A	1371	1363	15.44
16	A	1308	1300	6.24
17	A	1230	1224	47.72
18	A	1189	1183	24.78
19	A	1127	1120	18.80
20	A	1109	1103	9.13
21	A	966	961	2.53
22	A	931	926	1.18
23	A	899	894	1.85
24	A	844	839	2.83
25	A	776	772	2.22
26	A	457	454	5.93
27	A	434	432	3.56
28	A	337	335	2.63
29	A	272	270	3.28
30	A	271	269	20.48
31	A	219	218	93.94
32	A	204	203	4.82
33	A	139	138	6.96

Atom	x (Å)	y (Å)	z (Å)
O1	-1.954	-0.173	-0.210
H2	-2.373	-0.019	0.704
O3	-0.619	-0.782	0.318
C4	1.740	-0.713	0.028
H5	1.865	-0.696	1.123
H6	1.696	-1.759	-0.310
H7	2.606	-0.216	-0.438
C8	0.388	1.490	0.127
H9	0.612	1.534	1.206
H10	1.113	2.116	-0.418
H11	-0.630	1.867	-0.050
C12	0.441	0.029	-0.361
H13	0.278	-0.021	-1.451

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0176	1.5594	3.7411	4.0782	3.9805	4.5662	2.8924	3.3914	3.8326	2.4376	2.4081	2.5579
H2	1.0176		1.9517	4.2263	4.3123	4.5401	5.1130	3.1997	3.4022	4.2396	2.6773	3.0095	3.4166
O3	1.5594	1.9517		2.3785	2.6125	2.5897	3.3612	2.4934	2.7697	3.4562	2.6753	1.4975	2.1246
C4	3.7411	4.2263	2.3785		1.1017	1.1007	1.1017	2.5864	2.7768	2.9316	3.5041	1.5456	2.1921
H5	4.0782	4.3123	2.6125	1.1017		1.7919	1.7937	2.8197	2.5598	3.2938	3.7641	2.1800	3.0980
H6	3.9805	4.5401	2.5897	1.1007	1.7919		1.7962	3.5295	3.7842	3.9203	4.3156	2.1845	2.5165
H7	4.5662	5.1130	3.3612	1.1017	1.7937	1.7962		2.8550	3.1222	2.7696	3.8682	2.1806	2.5467
C8	2.8924	3.1997	2.4934	2.5864	2.8197	3.5295	2.8550		1.1027	1.1020	1.0999	1.5417	2.1876
H9	3.3914	3.4022	2.7697	2.7768	2.5598	3.7842	3.1222	1.1027		1.7968	1.7969	2.1797	3.0967
H10	3.8326	4.2396	3.4562	2.9316	3.2938	3.9203	2.7696	1.1020	1.7968		1.7983	2.1939	2.5162
H11	2.4376	2.6773	2.6753	3.5041	3.7641	4.3156	3.8682	1.0999	1.7969	1.7983		2.1503	2.5201
C12	2.4081	3.0095	1.4975	1.5456	2.1800	2.1845	2.1806	1.5417	2.1797	2.1939	2.1503		1.1036
H13	2.5579	3.4166	2.1246	2.1921	3.0980	2.5165	2.5467	2.1876	3.0967	2.5162	2.5201	1.1036

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	103.930	H2	O1	O3	96.180
O3	C12	C4	102.803	O3	C12	C8	110.239
O3	C12	H13	108.587	C4	C12	C8	113.809
C4	C12	H13	110.573	H5	C4	H6	108.904
H5	C4	H7	108.988	H5	C4	C12	109.732
H6	C4	H7	109.283	H6	C4	C12	110.137
H7	C4	C12	109.773	C8	C12	H13	110.483
H9	C8	H10	109.171	H9	C8	H11	109.336
H9	C8	C12	109.914	H10	C8	H11	109.516
H10	C8	C12	111.075	H11	C8	C12	107.802

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

using model chemistry: BLYP/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
1	O	-0.325
2	H	0.337
3	O	-0.266
4	C	-0.528
5	H	0.188
6	H	0.196
7	H	0.185
8	C	-0.530
9	H	0.175
10	H	0.170
11	H	0.188
12	C	0.026
13	H	0.185

	x	y	z	Total
	0.566	1.034	0.784	1.416
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>	136.993
(<r²>)^1/2	11.704

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

using model chemistry: BLYP/3-21G

States and conformations

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