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	hartrees
Energy at 0K	-269.512688
Energy at 298.15K	-269.522167
HF Energy	-269.512688
Nuclear repulsion energy	195.828573

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3836	3670	34.78
2	A	3151	3014	17.92
3	A	3143	3007	19.55
4	A	3140	3004	32.15
5	A	3126	2990	15.63
6	A	3063	2930	16.19
7	A	3053	2921	20.16
8	A	3050	2917	17.37
9	A	1517	1452	6.68
10	A	1503	1438	7.02
11	A	1493	1428	1.31
12	A	1488	1423	1.38
13	A	1428	1366	6.02
14	A	1416	1355	22.78
15	A	1401	1340	34.48
16	A	1384	1324	15.74
17	A	1370	1310	22.00
18	A	1205	1153	3.54
19	A	1191	1140	34.86
20	A	1157	1107	11.40
21	A	1033	988	3.07
22	A	964	922	2.49
23	A	941	900	1.47
24	A	931	891	12.45
25	A	841	804	2.45
26	A	517	495	5.37
27	A	480	460	4.47
28	A	365	349	0.49
29	A	300	287	4.61
30	A	270	258	47.87
31	A	234	224	69.76
32	A	203	195	2.40
33	A	146	139	5.54

Atom	x (Å)	y (Å)	z (Å)
O1	-1.910	-0.169	-0.192
H2	-2.309	0.169	0.616
O3	-0.663	-0.681	0.317
C4	1.646	-0.786	0.030
H5	1.809	-0.768	1.108
H6	1.545	-1.822	-0.290
H7	2.519	-0.354	-0.457
C8	0.489	1.464	0.103
H9	0.662	1.528	1.178
H10	1.314	1.962	-0.408
H11	-0.429	1.995	-0.142
C12	0.406	0.012	-0.332
H13	0.229	-0.048	-1.409

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9624	1.4399	3.6152	3.9846	3.8303	4.4406	2.9169	3.3719	3.8702	2.6229	2.3272	2.4634
H2	0.9624		1.8763	4.1107	4.2524	4.4314	4.9736	3.1257	3.3150	4.1696	2.7282	2.8804	3.2537
O3	1.4399	1.8763		2.3293	2.5975	2.5585	3.2916	2.4438	2.7157	3.3788	2.7246	1.4301	2.0431
C4	3.6152	4.1107	2.3293		1.0904	1.0885	1.0895	2.5307	2.7644	2.8023	3.4736	1.5180	2.1501
H5	3.9846	4.2524	2.5975	1.0904		1.7708	1.7671	2.7805	2.5672	3.1610	3.7684	2.1563	3.0578
H6	3.8303	4.4314	2.5585	1.0885	1.7708		1.7700	3.4730	3.7623	3.7923	4.2989	2.1586	2.4755
H7	4.4406	4.9736	3.2916	1.0895	1.7671	1.7700		2.7813	3.1085	2.6108	3.7819	2.1480	2.4994
C8	2.9169	3.1257	2.4438	2.5307	2.7805	3.4730	2.7813		1.0913	1.0901	1.0883	1.5178	2.1539
H9	3.3719	3.3150	2.7157	2.7644	2.5672	3.7623	3.1085	1.0913		1.7690	1.7751	2.1552	3.0605
H10	3.8702	4.1696	3.3788	2.8023	3.1610	3.7923	2.6108	1.0901	1.7690		1.7627	2.1520	2.4941
H11	2.6229	2.7282	2.7246	3.4736	3.7684	4.2989	3.7819	1.0883	1.7751	1.7627		2.1598	2.4922
C12	2.3272	2.8804	1.4301	1.5180	2.1563	2.1586	2.1480	1.5178	2.1552	2.1520	2.1598		1.0930
H13	2.4634	3.2537	2.0431	2.1501	3.0578	2.4755	2.4994	2.1539	3.0605	2.4941	2.4922	1.0930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	108.364	H2	O1	O3	100.838
O3	C12	C4	104.349	O3	C12	C8	111.963
O3	C12	H13	107.397	C4	C12	C8	112.948
C4	C12	H13	109.794	H5	C4	H6	108.719
H5	C4	H7	108.315	H5	C4	C12	110.446
H6	C4	H7	108.720	H6	C4	C12	110.744
H7	C4	C12	109.838	C8	C12	H13	110.118
H9	C8	H10	108.370	H9	C8	H11	109.051
H9	C8	C12	110.320	H10	C8	H11	108.031
H10	C8	C12	110.135	H11	C8	C12	110.864

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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	-0.305
2	H	0.183
3	O	-0.444
4	C	-0.967
5	H	0.269
6	H	0.239
7	H	0.283
8	C	-1.035
9	H	0.283
10	H	0.251
11	H	0.263
12	C	0.651
13	H	0.329

	x	y	z	Total
	0.946	1.528	0.455	1.854
CHELPG
AIM
ESP

	x	y	z
x	8.637	-0.314	0.001
y	-0.314	7.419	0.010
z	0.001	0.010	6.684

<r²>	131.699
(<r²>)^1/2	11.476

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

using model chemistry: wB97X-D/aug-cc-pVTZ

States and conformations

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