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	hartrees
Energy at 0K	-269.595547
Energy at 298.15K	-269.604831
Nuclear repulsion energy	194.633740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3786	3661	39.12
2	A	3111	3008	19.10
3	A	3106	3004	19.60
4	A	3101	2999	34.79
5	A	3088	2986	13.10
6	A	3036	2935	15.97
7	A	3026	2927	16.87
8	A	3012	2913	18.24
9	A	1515	1465	8.56
10	A	1497	1448	3.58
11	A	1490	1440	2.28
12	A	1483	1434	2.36
13	A	1416	1369	5.84
14	A	1401	1355	19.24
15	A	1380	1335	3.77
16	A	1375	1330	24.87
17	A	1342	1298	38.59
18	A	1194	1154	3.96
19	A	1168	1129	31.75
20	A	1136	1098	12.83
21	A	954	922	2.73
22	A	949	918	2.10
23	A	930	899	1.45
24	A	900	870	14.58
25	A	820	793	3.92
26	A	501	485	5.86
27	A	470	454	4.06
28	A	354	342	0.53
29	A	287	278	3.00
30	A	245	237	24.69
31	A	213	206	79.34
32	A	200	193	17.05
33	A	130	126	5.38

Atom	x (Å)	y (Å)	z (Å)
O1	-1.916	-0.182	-0.192
H2	-2.288	0.232	0.598
O3	-0.661	-0.688	0.323
C4	1.652	-0.785	0.028
H5	1.822	-0.772	1.105
H6	1.556	-1.820	-0.296
H7	2.523	-0.347	-0.460
C8	0.484	1.470	0.102
H9	0.664	1.543	1.176
H10	1.299	1.976	-0.418
H11	-0.439	1.997	-0.138
C12	0.407	0.013	-0.331
H13	0.226	-0.047	-1.409

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9655	1.4481	3.6253	4.0002	3.8407	4.4504	2.9279	3.3916	3.8786	2.6325	2.3350	2.4673
H2	0.9655		1.8887	4.1081	4.2604	4.4477	4.9595	3.0753	3.2811	4.1153	2.6593	2.8582	3.2281
O3	1.4481	1.8887		2.3335	2.6040	2.5651	3.2965	2.4525	2.7311	3.3889	2.7328	1.4350	2.0488
C4	3.6253	4.1081	2.3335		1.0907	1.0889	1.0900	2.5406	2.7768	2.8183	3.4836	1.5220	2.1550
H5	4.0002	4.2604	2.6040	1.0907		1.7695	1.7671	2.7976	2.5896	3.1851	3.7847	2.1642	3.0653
H6	3.8407	4.4477	2.5651	1.0889	1.7695		1.7691	3.4832	3.7776	3.8062	4.3095	2.1639	2.4805
H7	4.4504	4.9595	3.2965	1.0900	1.7671	1.7691		2.7891	3.1153	2.6263	3.7913	2.1509	2.5040
C8	2.9279	3.0753	2.4525	2.5406	2.7976	3.4832	2.7891		1.0916	1.0911	1.0890	1.5219	2.1563
H9	3.3916	3.2811	2.7311	2.7768	2.5896	3.7776	3.1153	1.0916		1.7688	1.7744	2.1630	3.0661
H10	3.8786	4.1153	3.3889	2.8183	3.1851	3.8062	2.6263	1.0911	1.7688		1.7607	2.1578	2.4952
H11	2.6325	2.6593	2.7328	3.4836	3.7847	4.3095	3.7913	1.0890	1.7744	1.7607		2.1650	2.4967
C12	2.3350	2.8582	1.4350	1.5220	2.1642	2.1639	2.1509	1.5219	2.1630	2.1578	2.1650		1.0943
H13	2.4673	3.2281	2.0488	2.1550	3.0653	2.4805	2.5040	2.1563	3.0661	2.4952	2.4967	1.0943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.172	H2	O1	O3	101.094
O3	C12	C4	104.173	O3	C12	C8	112.045
O3	C12	H13	107.433	C4	C12	C8	113.155
C4	C12	H13	109.827	H5	C4	H6	108.551
H5	C4	H7	108.259	H5	C4	C12	110.774
H6	C4	H7	108.565	H6	C4	C12	110.859
H7	C4	C12	109.760	C8	C12	H13	109.934
H9	C8	H10	108.266	H9	C8	H11	108.925
H9	C8	C12	110.631	H10	C8	H11	107.734
H10	C8	C12	110.244	H11	C8	C12	110.949

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.289
2	H	0.241
3	O	-0.448
4	C	-0.453
5	H	0.158
6	H	0.146
7	H	0.155
8	C	-0.451
9	H	0.154
10	H	0.152
11	H	0.145
12	C	0.353
13	H	0.136

	x	y	z	Total
	0.956	1.457	0.477	1.807
CHELPG
AIM
ESP

	x	y	z
x	8.822	-0.317	0.006
y	-0.317	7.434	0.007
z	0.006	0.007	6.625

<r²>	133.437
(<r²>)^1/2	11.551

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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