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	hartrees
Energy at 0K	-267.696822
Energy at 298.15K	-267.706082
Nuclear repulsion energy	191.109628

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3286	3256	4.20
2	A	3083	3055	9.66
3	A	3080	3052	14.15
4	A	3075	3047	33.47
5	A	3065	3037	8.93
6	A	2996	2969	10.97
7	A	2989	2962	16.94
8	A	2980	2953	17.89
9	A	1536	1522	10.95
10	A	1514	1500	1.21
11	A	1504	1491	7.06
12	A	1494	1481	4.04
13	A	1403	1391	13.42
14	A	1382	1370	19.56
15	A	1365	1352	17.40
16	A	1304	1292	3.35
17	A	1240	1228	56.74
18	A	1188	1177	21.51
19	A	1137	1127	20.79
20	A	1117	1107	10.07
21	A	962	954	2.99
22	A	938	930	0.31
23	A	923	914	3.21
24	A	869	861	1.92
25	A	794	787	1.38
26	A	464	459	6.36
27	A	436	432	3.02
28	A	338	335	2.81
29	A	285	282	52.62
30	A	275	273	2.19
31	A	239	237	75.90
32	A	206	204	1.29
33	A	144	142	6.72

Atom	x (Å)	y (Å)	z (Å)
O1	-1.935	-0.178	-0.204
H2	-2.331	0.022	0.709
O3	-0.613	-0.784	0.311
C4	1.730	-0.699	0.032
H5	1.846	-0.676	1.129
H6	1.695	-1.749	-0.302
H7	2.596	-0.197	-0.431
C8	0.376	1.478	0.125
H9	0.597	1.518	1.206
H10	1.101	2.110	-0.417
H11	-0.645	1.852	-0.055
C12	0.435	0.027	-0.363
H13	0.276	-0.023	-1.456

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0149	1.5432	3.7097	4.0403	3.9570	4.5371	2.8619	3.3575	3.8068	2.4097	2.3845	2.5460
H2	1.0149		1.9394	4.1802	4.2563	4.5133	5.0626	3.1292	3.3255	4.1718	2.6034	2.9670	3.3896
O3	1.5432	1.9394		2.3613	2.5941	2.5755	3.3460	2.4763	2.7505	3.4411	2.6620	1.4870	2.1196
C4	3.7097	4.1802	2.3613		1.1034	1.1023	1.1031	2.5654	2.7524	2.9129	3.4863	1.5359	2.1876
H5	4.0403	4.2563	2.5941	1.1034		1.7948	1.7964	2.7947	2.5257	3.2719	3.7414	2.1704	3.0944
H6	3.9570	4.5133	2.5755	1.1023	1.7948		1.7992	3.5121	3.7617	3.9056	4.3014	2.1779	2.5147
H7	4.5371	5.0626	3.3460	1.1031	1.7964	1.7992		2.8362	3.1014	2.7489	3.8527	2.1736	2.5424
C8	2.8619	3.1292	2.4763	2.5654	2.7947	3.5121	2.8362		1.1044	1.1032	1.1019	1.5322	2.1826
H9	3.3575	3.3255	2.7505	2.7524	2.5257	3.7617	3.1014	1.1044		1.7994	1.8010	2.1705	3.0929
H10	3.8068	4.1718	3.4411	2.9129	3.2719	3.9056	2.7489	1.1032	1.7994		1.8009	2.1872	2.5118
H11	2.4097	2.6034	2.6620	3.4863	3.7414	4.3014	3.8527	1.1019	1.8010	1.8009		2.1431	2.5156
C12	2.3845	2.9670	1.4870	1.5359	2.1704	2.1779	2.1736	1.5322	2.1705	2.1872	2.1431		1.1060
H13	2.5460	3.3896	2.1196	2.1876	3.0944	2.5147	2.5424	2.1826	3.0929	2.5118	2.5156	1.1060

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	103.786	H2	O1	O3	96.419
O3	C12	C4	102.718	O3	C12	C8	110.197
O3	C12	H13	108.774	C4	C12	C8	113.465
C4	C12	H13	110.742	H5	C4	H6	108.916
H5	C4	H7	109.004	H5	C4	C12	109.545
H6	C4	H7	109.341	H6	C4	C12	110.198
H7	C4	C12	109.813	C8	C12	H13	110.603
H9	C8	H10	109.199	H9	C8	H11	109.435
H9	C8	C12	109.748	H10	C8	H11	109.516
H10	C8	C12	111.137	H11	C8	C12	107.781

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

using model chemistry: PBEPBE/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	-0.335
2	H	0.351
3	O	-0.265
4	C	-0.603
5	H	0.214
6	H	0.224
7	H	0.212
8	C	-0.604
9	H	0.201
10	H	0.198
11	H	0.213
12	C	-0.021
13	H	0.215

	x	y	z	Total
	0.581	1.127	0.821	1.510
CHELPG
AIM
ESP

	x	y	z
x	7.415	-0.328	-0.263
y	-0.328	5.475	-0.035
z	-0.263	-0.035	5.248

<r²>	135.152
(<r²>)^1/2	11.625

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

using model chemistry: PBEPBE/3-21G

States and conformations

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