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	hartrees
Energy at 0K	-269.439033
Energy at 298.15K	-269.448362
Nuclear repulsion energy	195.336438

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3658	47.96
2	A	3172	3019	16.80
3	A	3167	3014	17.06
4	A	3162	3009	31.89
5	A	3150	2998	13.87
6	A	3077	2929	16.23
7	A	3069	2921	20.52
8	A	3062	2914	20.97
9	A	1521	1448	10.42
10	A	1502	1429	4.87
11	A	1494	1422	2.57
12	A	1488	1416	2.40
13	A	1423	1355	5.48
14	A	1415	1347	32.81
15	A	1392	1325	22.80
16	A	1380	1314	20.21
17	A	1349	1284	30.41
18	A	1200	1142	4.51
19	A	1188	1131	34.32
20	A	1154	1098	13.63
21	A	999	951	4.13
22	A	957	911	3.53
23	A	935	890	2.50
24	A	925	881	9.13
25	A	838	798	3.31
26	A	510	485	6.10
27	A	472	449	4.25
28	A	354	337	0.42
29	A	290	276	2.10
30	A	257	244	27.83
31	A	215	205	59.56
32	A	199	190	58.28
33	A	134	127	5.52

Atom	x (Å)	y (Å)	z (Å)
O1	-1.897	-0.175	-0.192
H2	-2.304	0.151	0.621
O3	-0.657	-0.692	0.315
C4	1.650	-0.775	0.030
H5	1.818	-0.758	1.111
H6	1.560	-1.814	-0.292
H7	2.522	-0.333	-0.458
C8	0.469	1.467	0.104
H9	0.645	1.537	1.182
H10	1.285	1.981	-0.411
H11	-0.460	1.987	-0.138
C12	0.404	0.013	-0.332
H13	0.228	-0.045	-1.414

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9660	1.4356	3.6039	3.9791	3.8264	4.4293	2.8947	3.3583	3.8497	2.5964	2.3126	2.4542
H2	0.9660		1.8756	4.1036	4.2491	4.4296	4.9685	3.1121	3.3060	4.1585	2.7103	2.8741	3.2540
O3	1.4356	1.8756		2.3258	2.6003	2.5571	3.2910	2.4440	2.7232	3.3829	2.7243	1.4291	2.0469
C4	3.6039	4.1036	2.3258		1.0935	1.0918	1.0926	2.5349	2.7715	2.8148	3.4797	1.5184	2.1546
H5	3.9791	4.2491	2.6003	1.0935		1.7742	1.7714	2.7901	2.5787	3.1788	3.7796	2.1627	3.0680
H6	3.8264	4.4296	2.5571	1.0918	1.7742		1.7741	3.4801	3.7733	3.8071	4.3070	2.1626	2.4825
H7	4.4293	4.9685	3.2910	1.0926	1.7714	1.7741		2.7876	3.1161	2.6244	3.7916	2.1497	2.5022
C8	2.8947	3.1121	2.4440	2.5349	2.7901	3.4801	2.7876		1.0943	1.0936	1.0918	1.5190	2.1565
H9	3.3583	3.3060	2.7232	2.7715	2.5787	3.7733	3.1161	1.0943		1.7733	1.7794	2.1617	3.0689
H10	3.8497	4.1585	3.3829	2.8148	3.1788	3.8071	2.6244	1.0936	1.7733		1.7662	2.1573	2.4963
H11	2.5964	2.7103	2.7243	3.4797	3.7796	4.3070	3.7916	1.0918	1.7794	1.7662		2.1631	2.4962
C12	2.3126	2.8741	1.4291	1.5184	2.1627	2.1626	2.1497	1.5190	2.1617	2.1573	2.1631		1.0976
H13	2.4542	3.2540	2.0469	2.1546	3.0680	2.4825	2.5022	2.1565	3.0689	2.4963	2.4962	1.0976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.659	H2	O1	O3	100.884
O3	C12	C4	104.156	O3	C12	C8	111.958
O3	C12	H13	107.491	C4	C12	C8	113.143
C4	C12	H13	109.854	H5	C4	H6	108.564
H5	C4	H7	108.253	H5	C4	C12	110.743
H6	C4	H7	108.616	H6	C4	C12	110.837
H7	C4	C12	109.757	C8	C12	H13	109.967
H9	C8	H10	108.285	H9	C8	H11	108.968
H9	C8	C12	110.568	H10	C8	H11	107.837
H10	C8	C12	110.267	H11	C8	C12	110.833

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

using model chemistry: mPW1PW91/6-31+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	-0.391
2	H	0.363
3	O	-0.126
4	C	-0.537
5	H	0.180
6	H	0.188
7	H	0.173
8	C	-0.603
9	H	0.174
10	H	0.168
11	H	0.186
12	C	0.064
13	H	0.161

	x	y	z	Total
	0.891	1.435	0.619	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>	132.223
(<r²>)^1/2	11.499

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

using model chemistry: mPW1PW91/6-31+G**

States and conformations

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