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	hartrees
Energy at 0K	-269.474651
Energy at 298.15K	-269.483746
Nuclear repulsion energy	191.944475

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3628	3614	28.68
2	A	3039	3027	23.98
3	A	3036	3024	21.89
4	A	3029	3017	42.47
5	A	3015	3003	19.27
6	A	2966	2955	17.98
7	A	2956	2945	19.77
8	A	2934	2923	24.87
9	A	1480	1474	7.46
10	A	1461	1455	2.21
11	A	1452	1447	4.16
12	A	1444	1438	2.73
13	A	1374	1369	6.95
14	A	1357	1351	20.01
15	A	1340	1335	6.51
16	A	1314	1309	1.56
17	A	1269	1264	56.55
18	A	1158	1153	5.65
19	A	1122	1118	25.10
20	A	1096	1092	10.67
21	A	925	922	2.10
22	A	905	902	0.14
23	A	854	851	8.59
24	A	824	821	6.69
25	A	783	780	5.46
26	A	474	472	6.68
27	A	456	455	3.93
28	A	341	339	0.64
29	A	274	273	2.32
30	A	247	247	23.28
31	A	202	201	74.97
32	A	192	191	26.17
33	A	132	131	5.18

Atom	x (Å)	y (Å)	z (Å)
O1	-1.949	-0.182	-0.197
H2	-2.322	0.148	0.644
O3	-0.645	-0.717	0.322
C4	1.685	-0.774	0.028
H5	1.846	-0.768	1.115
H6	1.599	-1.816	-0.307
H7	2.562	-0.320	-0.455
C8	0.462	1.489	0.108
H9	0.651	1.559	1.190
H10	1.257	2.036	-0.421
H11	-0.494	1.978	-0.118
C12	0.421	0.020	-0.339
H13	0.245	-0.039	-1.426

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9776	1.5014	3.6888	4.0582	3.9071	4.5203	2.9495	3.4229	3.9049	2.6055	2.3828	2.5187
H2	0.9776		1.9132	4.1572	4.2930	4.4864	5.0274	3.1362	3.3358	4.1841	2.6961	2.9162	3.3027
O3	1.5014	1.9132		2.3497	2.6154	2.5768	3.3238	2.4774	2.7591	3.4272	2.7343	1.4546	2.0755
C4	3.6888	4.1572	2.3497		1.0995	1.0977	1.0991	2.5736	2.8036	2.8770	3.5134	1.5371	2.1747
H5	4.0582	4.2930	2.6154	1.0995		1.7842	1.7830	2.8328	2.6166	3.2505	3.8128	2.1832	3.0914
H6	3.9071	4.4864	2.5768	1.0977	1.7842		1.7852	3.5192	3.8113	3.8679	4.3367	2.1811	2.4984
H7	4.5203	5.0274	3.3238	1.0991	1.7830	1.7852		2.8281	3.1440	2.6927	3.8385	2.1708	2.5281
C8	2.9495	3.1362	2.4774	2.5736	2.8328	3.5192	2.8281		1.1005	1.1002	1.0975	1.5360	2.1761
H9	3.4229	3.3358	2.7591	2.8036	2.6166	3.8113	3.1440	1.1005		1.7856	1.7882	2.1811	3.0922
H10	3.9049	4.1841	3.4272	2.8770	3.2505	3.8679	2.6927	1.1002	1.7856		1.7786	2.1837	2.5178
H11	2.6055	2.6961	2.7343	3.5134	3.8128	4.3367	3.8385	1.0975	1.7882	1.7786		2.1726	2.5152
C12	2.3828	2.9162	1.4546	1.5371	2.1832	2.1811	2.1708	1.5360	2.1811	2.1837	2.1726		1.1034
H13	2.5187	3.3027	2.0755	2.1747	3.0914	2.4984	2.5281	2.1761	3.0922	2.5178	2.5152	1.1034

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.418	H2	O1	O3	98.830
O3	C12	C4	103.481	O3	C12	C8	111.836
O3	C12	H13	107.664	C4	C12	C8	113.747
C4	C12	H13	109.805	H5	C4	H6	108.594
H5	C4	H7	108.384	H5	C4	C12	110.701
H6	C4	H7	108.707	H6	C4	C12	110.645
H7	C4	C12	109.751	C8	C12	H13	109.988
H9	C8	H10	108.460	H9	C8	H11	108.882
H9	C8	C12	110.548	H10	C8	H11	108.054
H10	C8	C12	110.772	H11	C8	C12	110.057

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

using model chemistry: BLYP/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	-0.252
2	H	0.259
3	O	-0.246
4	C	-0.280
5	H	0.107
6	H	0.119
7	H	0.106
8	C	-0.278
9	H	0.097
10	H	0.098
11	H	0.107
12	C	0.055
13	H	0.109

	x	y	z	Total
	0.773	1.289	0.614	1.623
CHELPG
AIM
ESP

	x	y	z
x	8.443	-0.395	-0.115
y	-0.395	6.774	0.030
z	-0.115	0.030	6.157

<r²>	136.254
(<r²>)^1/2	11.673

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

using model chemistry: BLYP/6-311G**

States and conformations

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