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	hartrees
Energy at 0K	-269.198884
Energy at 298.15K	-269.208269
Nuclear repulsion energy	195.609957

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3764	3580	27.60
2	A	3174	3018	17.07
3	A	3168	3012	17.65
4	A	3164	3009	33.24
5	A	3152	2998	14.15
6	A	3082	2931	13.83
7	A	3073	2923	16.53
8	A	3061	2911	24.87
9	A	1541	1466	7.46
10	A	1522	1447	3.34
11	A	1514	1439	2.18
12	A	1507	1433	2.12
13	A	1438	1368	2.51
14	A	1429	1359	30.42
15	A	1415	1346	42.41
16	A	1396	1327	12.71
17	A	1366	1299	22.91
18	A	1212	1153	4.76
19	A	1203	1144	34.59
20	A	1165	1108	11.18
21	A	1004	955	3.11
22	A	966	919	2.75
23	A	940	894	2.82
24	A	931	886	6.38
25	A	845	803	2.56
26	A	513	488	5.22
27	A	473	450	4.68
28	A	352	335	0.49
29	A	294	279	7.28
30	A	267	254	51.01
31	A	234	222	74.64
32	A	209	199	6.62
33	A	139	132	5.86

Atom	x (Å)	y (Å)	z (Å)
O1	-1.947	-0.060	-0.281
H2	-2.628	0.247	0.337
O3	-0.802	-0.090	0.527
C4	1.253	-1.217	0.009
H5	1.553	-1.224	1.061
H6	0.711	-2.143	-0.204
H7	2.155	-1.187	-0.611
C8	1.093	1.317	0.019
H9	1.390	1.351	1.071
H10	1.991	1.409	-0.600
H11	0.438	2.169	-0.187
C12	0.374	-0.000	-0.279
H13	0.056	-0.015	-1.324

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9698	1.4011	3.4149	3.9249	3.3777	4.2660	3.3501	3.8667	4.2148	3.2658	2.3219	2.2584
H2	0.9698		1.8667	4.1612	4.4912	4.1418	5.0822	3.8849	4.2312	4.8545	3.6570	3.0751	3.1674
O3	1.4011	1.8667		2.4002	2.6679	2.6527	3.3523	2.4142	2.6793	3.3643	2.6746	1.4285	2.0411
C4	3.4149	4.1612	2.4002		1.0944	1.0941	1.0943	2.5386	2.7825	2.7946	3.4882	1.5280	2.1571
H5	3.9249	4.4912	2.6679	1.0944		1.7759	1.7775	2.7846	2.5804	3.1440	3.7836	2.1638	3.0645
H6	3.3777	4.1418	2.6527	1.0941	1.7759		1.7788	3.4878	3.7811	3.7963	4.3210	2.1704	2.4923
H7	4.2660	5.0822	3.3523	1.0943	1.7775	1.7788		2.7912	3.1396	2.6009	3.7932	2.1650	2.5069
C8	3.3501	3.8849	2.4142	2.5386	2.7846	3.4878	2.7912		1.0943	1.0946	1.0944	1.5293	2.1568
H9	3.8667	4.2312	2.6793	2.7825	2.5804	3.7811	3.1396	1.0943		1.7774	1.7772	2.1633	3.0632
H10	4.2148	4.8545	3.3643	2.7946	3.1440	3.7963	2.6009	1.0946	1.7774		1.7776	2.1685	2.5092
H11	3.2658	3.6570	2.6746	3.4882	3.7836	4.3210	3.7932	1.0944	1.7772	1.7776		2.1724	2.4921
C12	2.3219	3.0751	1.4285	1.5280	2.1638	2.1704	2.1650	1.5293	2.1633	2.1685	2.1724		1.0928
H13	2.2584	3.1674	2.0411	2.1571	3.0645	2.4923	2.5069	2.1568	3.0632	2.5092	2.4921	1.0928

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	110.276	H2	O1	O3	102.342
O3	C12	C4	108.505	O3	C12	C8	109.365
O3	C12	H13	107.355	C4	C12	C8	112.264
C4	C12	H13	109.670	H5	C4	H6	108.482
H5	C4	H7	108.612	H5	C4	C12	110.105
H6	C4	H7	108.746	H6	C4	C12	110.642
H7	C4	C12	110.200	C8	C12	H13	109.554
H9	C8	H10	108.582	H9	C8	H11	108.576
H9	C8	C12	109.975	H10	C8	H11	108.592
H10	C8	C12	110.372	H11	C8	C12	110.688

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

using model chemistry: HSEh1PBE/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	-0.416
2	H	0.424
3	O	-0.304
4	C	-0.535
5	H	0.180
6	H	0.192
7	H	0.177
8	C	-0.536
9	H	0.170
10	H	0.172
11	H	0.179
12	C	0.131
13	H	0.165

	x	y	z	Total
	0.775	1.499	0.652	1.809
CHELPG
AIM
ESP

	x	y	z
x	7.215	-0.343	-0.082
y	-0.343	5.812	0.057
z	-0.082	0.057	5.433

<r²>	131.239
(<r²>)^1/2	11.456

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

using model chemistry: HSEh1PBE/6-31G*

States and conformations

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