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	hartrees
Energy at 0K	-269.413310
Energy at 298.15K	-269.422695
Nuclear repulsion energy	195.572171

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3776	3581	28.75
2	A	3178	3014	17.60
3	A	3173	3009	17.67
4	A	3169	3005	34.94
5	A	3157	2994	13.69
6	A	3088	2928	14.49
7	A	3079	2920	16.96
8	A	3070	2911	24.46
9	A	1547	1467	7.58
10	A	1527	1449	3.37
11	A	1520	1441	2.10
12	A	1513	1435	2.10
13	A	1444	1369	3.66
14	A	1434	1360	28.69
15	A	1418	1345	39.26
16	A	1401	1328	13.70
17	A	1370	1299	24.52
18	A	1215	1152	4.84
19	A	1205	1143	35.54
20	A	1166	1106	11.25
21	A	1009	957	3.08
22	A	968	918	2.66
23	A	943	894	2.60
24	A	933	885	7.06
25	A	845	801	2.42
26	A	512	486	5.28
27	A	473	449	4.63
28	A	352	334	0.46
29	A	293	278	6.63
30	A	266	252	51.29
31	A	233	221	74.26
32	A	209	198	7.54
33	A	139	131	5.85

Atom	x (Å)	y (Å)	z (Å)
O1	-1.892	-0.194	-0.186
H2	-2.246	0.217	0.617
O3	-0.647	-0.705	0.311
C4	1.660	-0.755	0.033
H5	1.822	-0.734	1.115
H6	1.583	-1.798	-0.285
H7	2.530	-0.305	-0.453
C8	0.442	1.468	0.101
H9	0.616	1.540	1.180
H10	1.246	2.003	-0.413
H11	-0.501	1.965	-0.139
C12	0.402	0.013	-0.335
H13	0.234	-0.046	-1.418

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9692	1.4340	3.6026	3.9718	3.8276	4.4307	2.8794	3.3414	3.8369	2.5690	2.3083	2.4614
H2	0.9692		1.8706	4.0673	4.2070	4.4191	4.9216	3.0090	3.2031	4.0546	2.5831	2.8216	3.2187
O3	1.4340	1.8706		2.3247	2.5970	2.5536	3.2919	2.4395	2.7190	3.3823	2.7116	1.4262	2.0494
C4	3.6026	4.0673	2.3247		1.0940	1.0925	1.0932	2.5358	2.7701	2.8247	3.4784	1.5189	2.1546
H5	3.9718	4.2070	2.5970	1.0940		1.7743	1.7731	2.7889	2.5745	3.1870	3.7749	2.1620	3.0675
H6	3.8276	4.4191	2.5536	1.0925	1.7743		1.7757	3.4802	3.7708	3.8176	4.3033	2.1614	2.4839
H7	4.4307	4.9216	3.2919	1.0932	1.7731	1.7757		2.7942	3.1195	2.6413	3.7992	2.1539	2.5033
C8	2.8794	3.0090	2.4395	2.5358	2.7889	3.4802	2.7942		1.0950	1.0940	1.0926	1.5197	2.1548
H9	3.3414	3.2031	2.7190	2.7701	2.5745	3.7708	3.1195	1.0950		1.7742	1.7798	2.1620	3.0678
H10	3.8369	4.0546	3.3823	2.8247	3.1870	3.8176	2.6413	1.0940	1.7742		1.7681	2.1630	2.4963
H11	2.5690	2.5831	2.7116	3.4784	3.7749	4.3033	3.7992	1.0926	1.7798	1.7681		2.1602	2.4942
C12	2.3083	2.8216	1.4262	1.5189	2.1620	2.1614	2.1539	1.5197	2.1620	2.1630	2.1602		1.0975
H13	2.4614	3.2187	2.0494	2.1546	3.0675	2.4839	2.5033	2.1548	3.0678	2.4963	2.4942	1.0975

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.611	H2	O1	O3	100.428
O3	C12	C4	104.207	O3	C12	C8	111.769
O3	C12	H13	107.885	C4	C12	C8	113.134
C4	C12	H13	109.822	H5	C4	H6	108.478
H5	C4	H7	108.318	H5	C4	C12	110.618
H6	C4	H7	108.669	H6	C4	C12	110.665
H7	C4	C12	110.026	C8	C12	H13	109.786
H9	C8	H10	108.290	H9	C8	H11	108.899
H9	C8	C12	110.506	H10	C8	H11	107.915
H10	C8	C12	110.646	H11	C8	C12	110.506

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

using model chemistry: mPW1PW91/6-31G*

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	-0.417
2	H	0.425
3	O	-0.308
4	C	-0.539
5	H	0.181
6	H	0.193
7	H	0.178
8	C	-0.539
9	H	0.172
10	H	0.173
11	H	0.182
12	C	0.130
13	H	0.168

	x	y	z	Total
	0.776	1.488	0.649	1.799
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	131.292
(<r²>)^1/2	11.458

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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