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	hartrees
Energy at 0K	-267.910030
Energy at 298.15K	-267.919748
Nuclear repulsion energy	197.325504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4145	3753	60.19
2	A	3259	2951	36.66
3	A	3256	2948	26.79
4	A	3250	2943	70.46
5	A	3236	2930	10.01
6	A	3189	2887	17.47
7	A	3179	2878	20.44
8	A	3170	2871	18.48
9	A	1632	1478	5.56
10	A	1612	1460	1.82
11	A	1606	1454	1.24
12	A	1601	1449	1.24
13	A	1560	1412	30.09
14	A	1541	1395	29.31
15	A	1537	1391	24.44
16	A	1503	1361	20.10
17	A	1481	1341	11.69
18	A	1296	1174	3.69
19	A	1292	1169	45.21
20	A	1239	1121	8.41
21	A	1190	1077	3.35
22	A	1025	928	11.00
23	A	1007	912	8.16
24	A	999	905	3.68
25	A	885	801	2.55
26	A	552	500	6.06
27	A	500	453	4.91
28	A	377	341	0.44
29	A	319	289	5.73
30	A	282	255	71.50
31	A	253	229	59.33
32	A	221	200	4.91
33	A	142	128	5.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.870	-0.198	-0.182
H2	-2.251	0.238	0.562
O3	-0.667	-0.669	0.315
C4	1.641	-0.779	0.033
H5	1.807	-0.763	1.106
H6	1.546	-1.811	-0.283
H7	2.508	-0.345	-0.454
C8	0.467	1.467	0.096
H9	0.620	1.543	1.169
H10	1.295	1.960	-0.403
H11	-0.443	1.995	-0.165
C12	0.391	0.007	-0.329
H13	0.220	-0.051	-1.400

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9430	1.3837	3.5654	3.9367	3.7788	4.3891	2.8824	3.3253	3.8369	2.6160	2.2745	2.4229
H2	0.9430		1.8417	4.0580	4.2152	4.3967	4.9019	3.0195	3.2125	4.0592	2.6245	2.7979	3.1686
O3	1.3837	1.8417		2.3284	2.5995	2.5615	3.2834	2.4277	2.6982	3.3582	2.7154	1.4105	2.0269
C4	3.5654	4.0580	2.3284		1.0857	1.0840	1.0850	2.5352	2.7799	2.7957	3.4752	1.5206	2.1457
H5	3.9367	4.2152	2.5995	1.0857		1.7603	1.7606	2.7903	2.5944	3.1552	3.7790	2.1578	3.0504
H6	3.7788	4.3967	2.5615	1.0840	1.7603		1.7623	3.4719	3.7712	3.7821	4.2958	2.1543	2.4702
H7	4.3891	4.9019	3.2834	1.0850	1.7606	1.7623		2.7847	3.1254	2.6061	3.7773	2.1503	2.4937
C8	2.8824	3.0195	2.4277	2.5352	2.7903	3.4719	2.7847		1.0866	1.0858	1.0837	1.5226	2.1458
H9	3.3253	3.2125	2.6982	2.7799	2.5944	3.7712	3.1254	1.0866		1.7614	1.7647	2.1583	3.0503
H10	3.8369	4.0592	3.3582	2.7957	3.1552	3.7821	2.6061	1.0858	1.7614		1.7542	2.1542	2.4893
H11	2.6160	2.6245	2.7154	3.4752	3.7790	4.2958	3.7773	1.0837	1.7647	1.7542		2.1619	2.4799
C12	2.2745	2.7979	1.4105	1.5206	2.1578	2.1543	2.1503	1.5226	2.1583	2.1542	2.1619		1.0863
H13	2.4229	3.1686	2.0269	2.1457	3.0504	2.4702	2.4937	2.1458	3.0503	2.4893	2.4799	1.0863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.971	H2	O1	O3	103.018
O3	C12	C4	105.127	O3	C12	C8	111.664
O3	C12	H13	107.837	C4	C12	C8	112.830
C4	C12	H13	109.662	H5	C4	H6	108.451
H5	C4	H7	108.398	H5	C4	C12	110.663
H6	C4	H7	108.676	H6	C4	C12	110.487
H7	C4	C12	110.104	C8	C12	H13	109.534
H9	C8	H10	108.345	H9	C8	H11	108.802
H9	C8	C12	110.507	H10	C8	H11	107.912
H10	C8	C12	110.226	H11	C8	C12	110.966

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

using model chemistry: HF/6-31G(2df,p)

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	-0.368
2	H	0.351
3	O	-0.305
4	C	-0.433
5	H	0.144
6	H	0.153
7	H	0.138
8	C	-0.438
9	H	0.136
10	H	0.137
11	H	0.144
12	C	0.221
13	H	0.120

	x	y	z	Total
	0.732	1.512	0.515	1.757
CHELPG
AIM
ESP

	x	y	z
x	7.088	-0.339	-0.013
y	-0.339	5.826	0.048
z	-0.013	0.048	5.388

<r²>	130.254
(<r²>)^1/2	11.413

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

using model chemistry: HF/6-31G(2df,p)

States and conformations

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