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	hartrees
Energy at 0K	-269.385640
Energy at 298.15K	-269.394897
Nuclear repulsion energy	195.381063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3821	3655	48.23
2	A	3163	3026	16.74
3	A	3158	3021	15.72
4	A	3153	3017	31.20
5	A	3142	3006	15.38
6	A	3069	2936	17.06
7	A	3061	2928	20.31
8	A	3050	2917	22.78
9	A	1511	1446	9.77
10	A	1491	1427	4.43
11	A	1484	1420	3.11
12	A	1478	1414	2.24
13	A	1411	1350	4.49
14	A	1403	1342	33.26
15	A	1378	1319	17.95
16	A	1368	1309	19.43
17	A	1334	1276	34.84
18	A	1190	1138	4.46
19	A	1179	1127	32.31
20	A	1145	1096	14.07
21	A	982	939	4.04
22	A	950	909	3.66
23	A	925	885	2.95
24	A	916	876	8.30
25	A	832	796	3.85
26	A	502	480	6.31
27	A	464	444	4.28
28	A	344	329	0.35
29	A	284	271	1.88
30	A	253	242	26.60
31	A	210	201	51.17
32	A	194	186	65.94
33	A	133	128	5.28

Atom	x (Å)	y (Å)	z (Å)
O1	-1.894	-0.176	-0.192
H2	-2.309	0.118	0.630
O3	-0.650	-0.701	0.312
C4	1.656	-0.764	0.031
H5	1.819	-0.745	1.112
H6	1.574	-1.803	-0.291
H7	2.525	-0.315	-0.455
C8	0.454	1.466	0.106
H9	0.636	1.534	1.183
H10	1.258	1.995	-0.413
H11	-0.486	1.969	-0.128
C12	0.406	0.015	-0.334
H13	0.231	-0.044	-1.416

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9670	1.4412	3.6050	3.9762	3.8316	4.4292	2.8803	3.3487	3.8329	2.5663	2.3123	2.4553
H2	0.9670		1.8778	4.1059	4.2450	4.4290	4.9737	3.1186	3.3143	4.1630	2.7061	2.8834	3.2655
O3	1.4412	1.8778		2.3234	2.5957	2.5537	3.2889	2.4404	2.7215	3.3808	2.7108	1.4298	2.0470
C4	3.6050	4.1059	2.3234		1.0931	1.0914	1.0922	2.5343	2.7649	2.8225	3.4760	1.5170	2.1546
H5	3.9762	4.2450	2.5957	1.0931		1.7742	1.7712	2.7864	2.5685	3.1855	3.7706	2.1598	3.0664
H6	3.8316	4.4290	2.5537	1.0914	1.7742		1.7739	3.4786	3.7665	3.8134	4.3013	2.1611	2.4826
H7	4.4292	4.9737	3.2889	1.0922	1.7712	1.7739		2.7893	3.1097	2.6358	3.7943	2.1481	2.5025
C8	2.8803	3.1186	2.4404	2.5343	2.7864	3.4786	2.7893		1.0940	1.0932	1.0916	1.5173	2.1556
H9	3.3487	3.3143	2.7215	2.7649	2.5685	3.7665	3.1097	1.0940		1.7734	1.7795	2.1590	3.0670
H10	3.8329	4.1630	3.3808	2.8225	3.1855	3.8134	2.6358	1.0932	1.7734		1.7671	2.1567	2.4934
H11	2.5663	2.7061	2.7108	3.4760	3.7706	4.3013	3.7943	1.0916	1.7795	1.7671		2.1583	2.4953
C12	2.3123	2.8834	1.4298	1.5170	2.1598	2.1611	2.1481	1.5173	2.1590	2.1567	2.1583		1.0973
H13	2.4553	3.2655	2.0470	2.1546	3.0664	2.4826	2.5025	2.1556	3.0670	2.4934	2.4953	1.0973

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.294	H2	O1	O3	100.622
O3	C12	C4	104.044	O3	C12	C8	111.770
O3	C12	H13	107.468	C4	C12	C8	113.275
C4	C12	H13	109.965	H5	C4	H6	108.613
H5	C4	H7	108.291	H5	C4	C12	110.628
H6	C4	H7	108.649	H6	C4	C12	110.838
H7	C4	C12	109.755	C8	C12	H13	110.033
H9	C8	H10	108.353	H9	C8	H11	109.016
H9	C8	C12	110.492	H10	C8	H11	107.964
H10	C8	C12	110.360	H11	C8	C12	110.584

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

using model chemistry: B1B95/6-31+G**

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	-0.397
2	H	0.362
3	O	-0.137
4	C	-0.503
5	H	0.171
6	H	0.179
7	H	0.164
8	C	-0.555
9	H	0.164
10	H	0.159
11	H	0.178
12	C	0.063
13	H	0.153

	x	y	z	Total
	0.871	1.380	0.634	1.751
CHELPG
AIM
ESP

	x	y	z
x	8.209	-0.261	0.009
y	-0.261	6.835	-0.000
z	0.009	-0.000	6.215

<r²>	132.040
(<r²>)^1/2	11.491

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

using model chemistry: B1B95/6-31+G**

States and conformations

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