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	hartrees
Energy at 0K	-269.411309
Energy at 298.15K	-269.420646
Nuclear repulsion energy	195.446384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3796	3649	31.36
2	A	3147	3025	16.44
3	A	3141	3020	16.85
4	A	3138	3017	31.37
5	A	3127	3006	12.81
6	A	3055	2937	13.61
7	A	3047	2929	16.32
8	A	3025	2908	25.91
9	A	1508	1450	6.03
10	A	1487	1430	2.76
11	A	1479	1422	1.86
12	A	1473	1416	1.86
13	A	1406	1352	2.41
14	A	1395	1341	29.06
15	A	1392	1338	36.45
16	A	1370	1317	12.99
17	A	1342	1291	19.37
18	A	1192	1146	4.68
19	A	1181	1135	32.42
20	A	1144	1099	11.34
21	A	991	952	3.30
22	A	949	912	2.96
23	A	922	886	2.74
24	A	915	880	6.25
25	A	831	799	2.09
26	A	507	487	5.00
27	A	465	447	3.97
28	A	347	333	0.47
29	A	289	278	9.62
30	A	269	259	68.32
31	A	228	219	40.03
32	A	198	191	2.81
33	A	137	131	5.36

Atom	x (Å)	y (Å)	z (Å)
O1	-1.895	-0.199	-0.183
H2	-2.231	0.255	0.600
O3	-0.649	-0.706	0.311
C4	1.661	-0.757	0.033
H5	1.825	-0.738	1.116
H6	1.584	-1.800	-0.286
H7	2.530	-0.305	-0.453
C8	0.444	1.470	0.100
H9	0.623	1.548	1.178
H10	1.246	2.003	-0.421
H11	-0.499	1.968	-0.139
C12	0.401	0.012	-0.333
H13	0.235	-0.045	-1.418

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9655	1.4324	3.6061	3.9765	3.8309	4.4342	2.8871	3.3532	3.8428	2.5776	2.3106	2.4672
H2	0.9655		1.8731	4.0615	4.2073	4.4229	4.9082	2.9803	3.1862	4.0232	2.5456	2.8035	3.2011
O3	1.4324	1.8731		2.3276	2.6019	2.5575	3.2940	2.4442	2.7296	3.3854	2.7153	1.4257	2.0515
C4	3.6061	4.0615	2.3276		1.0946	1.0929	1.0935	2.5396	2.7758	2.8278	3.4823	1.5210	2.1562
H5	3.9765	4.2073	2.6019	1.0946		1.7749	1.7736	2.7954	2.5835	3.1945	3.7813	2.1650	3.0705
H6	3.8309	4.4229	2.5575	1.0929	1.7749		1.7763	3.4847	3.7785	3.8197	4.3080	2.1639	2.4862
H7	4.4342	4.9082	3.2940	1.0935	1.7736	1.7763		2.7950	3.1201	2.6414	3.8005	2.1554	2.5029
C8	2.8871	2.9803	2.4442	2.5396	2.7954	3.4847	2.7950		1.0955	1.0945	1.0930	1.5223	2.1553
H9	3.3532	3.1862	2.7296	2.7758	2.5835	3.7785	3.1201	1.0955		1.7751	1.7808	2.1666	3.0708
H10	3.8428	4.0232	3.3854	2.8278	3.1945	3.8197	2.6414	1.0945	1.7751		1.7682	2.1644	2.4917
H11	2.5776	2.5456	2.7153	3.4823	3.7813	4.3080	3.8005	1.0930	1.7808	1.7682		2.1624	2.4954
C12	2.3106	2.8035	1.4257	1.5210	2.1650	2.1639	2.1554	1.5223	2.1666	2.1644	2.1624		1.0993
H13	2.4672	3.2011	2.0515	2.1562	3.0705	2.4862	2.5029	2.1553	3.0708	2.4917	2.4954	1.0993

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.886	H2	O1	O3	100.928
O3	C12	C4	104.306	O3	C12	C8	111.970
O3	C12	H13	107.976	C4	C12	C8	113.129
C4	C12	H13	109.699	H5	C4	H6	108.464
H5	C4	H7	108.300	H5	C4	C12	110.673
H6	C4	H7	108.667	H6	C4	C12	110.691
H7	C4	C12	109.979	C8	C12	H13	109.543
H9	C8	H10	108.297	H9	C8	H11	108.921
H9	C8	C12	110.662	H10	C8	H11	107.862
H10	C8	C12	110.544	H11	C8	C12	110.474

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

using model chemistry: B3PW91/6-31G(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	-0.339
2	H	0.325
3	O	-0.205
4	C	-0.466
5	H	0.149
6	H	0.156
7	H	0.146
8	C	-0.464
9	H	0.140
10	H	0.142
11	H	0.144
12	C	0.160
13	H	0.112

	x	y	z	Total
	0.752	1.421	0.554	1.700
CHELPG
AIM
ESP

	x	y	z
x	7.581	-0.336	-0.070
y	-0.336	6.238	0.065
z	-0.070	0.065	5.679

<r²>	131.458
(<r²>)^1/2	11.466

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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