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	hartrees
Energy at 0K	-268.022395
Energy at 298.15K	-268.031692
Nuclear repulsion energy	191.931338

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3410	3290	5.40
2	A	3150	3039	11.27
3	A	3140	3030	19.20
4	A	3135	3025	39.08
5	A	3124	3014	8.22
6	A	3068	2961	20.17
7	A	3065	2957	8.78
8	A	3060	2952	10.38
9	A	1583	1527	10.25
10	A	1562	1507	0.96
11	A	1554	1500	6.16
12	A	1545	1490	3.34
13	A	1459	1407	10.86
14	A	1439	1389	16.36
15	A	1412	1363	13.99
16	A	1359	1312	3.31
17	A	1299	1253	64.70
18	A	1228	1185	19.04
19	A	1170	1129	21.66
20	A	1151	1110	11.05
21	A	996	961	3.07
22	A	989	955	0.54
23	A	959	925	0.67
24	A	892	861	4.38
25	A	811	782	2.50
26	A	478	462	7.06
27	A	450	434	3.72
28	A	348	336	2.74
29	A	280	270	3.96
30	A	265	256	7.59
31	A	214	207	19.15
32	A	201	194	107.07
33	A	140	135	11.11

Atom	x (Å)	y (Å)	z (Å)
O1	-1.926	-0.162	-0.211
H2	-2.391	-0.063	0.671
O3	-0.627	-0.758	0.322
C4	1.716	-0.721	0.025
H5	1.845	-0.703	1.112
H6	1.661	-1.761	-0.307
H7	2.580	-0.238	-0.443
C8	0.403	1.476	0.126
H9	0.613	1.514	1.200
H10	1.146	2.078	-0.405
H11	-0.594	1.882	-0.060
C12	0.432	0.024	-0.355
H13	0.259	-0.027	-1.435

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		1.0023	1.5250	3.6919	4.0323	3.9280	4.5121	2.8664	3.3532	3.8069	2.4440	2.3691	2.5079
H2	1.0023		1.9282	4.2097	4.3071	4.5011	5.0977	3.2362	3.4342	4.2732	2.7477	3.0052	3.3857
O3	1.5250	1.9282		2.3621	2.5957	2.5759	3.3375	2.4675	2.7334	3.4232	2.6678	1.4802	2.0990
C4	3.6919	4.2097	2.3621		1.0946	1.0935	1.0945	2.5613	2.7558	2.8889	3.4813	1.5326	2.1762
H5	4.0323	4.3071	2.5957	1.0946		1.7793	1.7815	2.7928	2.5384	3.2446	3.7425	2.1628	3.0755
H6	3.9280	4.5011	2.5759	1.0935	1.7793		1.7839	3.4997	3.7549	3.8752	4.2917	2.1680	2.4987
H7	4.5121	5.0977	3.3375	1.0945	1.7815	1.7839		2.8288	3.1053	2.7248	3.8363	2.1658	2.5327
C8	2.8664	3.2362	2.4675	2.5613	2.7928	3.4997	2.8288		1.0955	1.0946	1.0924	1.5295	2.1720
H9	3.3532	3.4342	2.7334	2.7558	2.5384	3.7549	3.1053	1.0955		1.7837	1.7835	2.1615	3.0738
H10	3.8069	4.2732	3.4232	2.8889	3.2446	3.8752	2.7248	1.0946	1.7837		1.7850	2.1755	2.5064
H11	2.4440	2.7477	2.6678	3.4813	3.7425	4.2917	3.8363	1.0924	1.7835	1.7850		2.1427	2.5029
C12	2.3691	3.0052	1.4802	1.5326	2.1628	2.1680	2.1658	1.5295	2.1615	2.1755	2.1427		1.0952
H13	2.5079	3.3857	2.0990	2.1762	3.0755	2.4987	2.5327	2.1720	3.0738	2.5064	2.5029	1.0952

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	104.052	H2	O1	O3	97.286
O3	C12	C4	103.250	O3	C12	C8	110.130
O3	C12	H13	108.259	C4	C12	C8	113.536
C4	C12	H13	110.718	H5	C4	H6	108.819
H5	C4	H7	108.947	H5	C4	C12	109.694
H6	C4	H7	109.241	H6	C4	C12	110.170
H7	C4	C12	109.942	C8	C12	H13	110.603
H9	C8	H10	109.061	H9	C8	H11	109.208
H9	C8	C12	109.759	H10	C8	H11	109.407
H10	C8	C12	110.915	H11	C8	C12	108.467

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

using model chemistry: B3LYP/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	ESP
1	O	-0.351	-0.418
2	H	0.359	0.417
3	O	-0.295	-0.283
4	C	-0.561	-0.564
5	H	0.201	0.166
6	H	0.210	0.151
7	H	0.195	0.146
8	C	-0.564	-0.486
9	H	0.188	0.132
10	H	0.183	0.118
11	H	0.205	0.123
12	C	0.026	0.465
13	H	0.203	0.033

	x	y	z	Total
	0.531	1.034	0.778	1.399
CHELPG
AIM
ESP	0.527	1.021	0.796	1.398

	x	y	z
x	7.248	-0.317	-0.251
y	-0.317	5.222	-0.084
z	-0.251	-0.084	5.083

<r²>	134.599
(<r²>)^1/2	11.602

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

using model chemistry: B3LYP/3-21G

States and conformations

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