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	hartrees
Energy at 0K	-269.442746
Energy at 298.15K	-269.452129
Nuclear repulsion energy	195.994206

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3829	3655	33.04
2	A	3166	3022	15.59
3	A	3159	3016	16.15
4	A	3156	3013	29.57
5	A	3146	3003	11.75
6	A	3071	2932	13.09
7	A	3063	2924	15.27
8	A	3044	2906	24.77
9	A	1516	1447	6.11
10	A	1495	1427	2.97
11	A	1487	1420	1.75
12	A	1481	1414	1.84
13	A	1418	1354	7.40
14	A	1406	1342	32.93
15	A	1403	1340	34.45
16	A	1378	1316	12.61
17	A	1353	1291	15.83
18	A	1200	1146	6.26
19	A	1192	1138	31.80
20	A	1153	1101	10.93
21	A	1015	969	3.36
22	A	956	913	3.52
23	A	928	886	4.92
24	A	924	882	3.21
25	A	839	801	2.00
26	A	512	489	4.95
27	A	468	446	4.08
28	A	349	333	0.51
29	A	292	279	10.02
30	A	273	261	69.81
31	A	231	221	39.69
32	A	200	191	2.94
33	A	139	132	5.37

Atom	x (Å)	y (Å)	z (Å)
O1	-1.887	-0.201	-0.181
H2	-2.222	0.258	0.597
O3	-0.648	-0.705	0.308
C4	1.659	-0.753	0.034
H5	1.820	-0.731	1.115
H6	1.584	-1.794	-0.283
H7	2.526	-0.300	-0.451
C8	0.438	1.467	0.100
H9	0.613	1.543	1.177
H10	1.241	1.999	-0.417
H11	-0.503	1.963	-0.143
C12	0.400	0.011	-0.333
H13	0.234	-0.046	-1.417

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9633	1.4244	3.5950	3.9629	3.8208	4.4219	2.8750	3.3366	3.8312	2.5684	2.3011	2.4599
H2	0.9633		1.8675	4.0494	4.1933	4.4126	4.8938	2.9640	3.1659	4.0065	2.5315	2.7924	3.1909
O3	1.4244	1.8675		2.3237	2.5970	2.5532	3.2885	2.4377	2.7203	3.3778	2.7101	1.4220	2.0471
C4	3.5950	4.0494	2.3237		1.0931	1.0914	1.0920	2.5342	2.7698	2.8200	3.4761	1.5182	2.1532
H5	3.9629	4.1933	2.5970	1.0931		1.7727	1.7714	2.7878	2.5755	3.1838	3.7735	2.1605	3.0656
H6	3.8208	4.4126	2.5532	1.0914	1.7727		1.7743	3.4780	3.7703	3.8116	4.3007	2.1599	2.4830
H7	4.4219	4.8938	3.2885	1.0920	1.7714	1.7743		2.7899	3.1160	2.6341	3.7937	2.1521	2.4995
C8	2.8750	2.9640	2.4377	2.5342	2.7878	3.4780	2.7899		1.0940	1.0929	1.0916	1.5197	2.1521
H9	3.3366	3.1659	2.7203	2.7698	2.5755	3.7703	3.1160	1.0940		1.7729	1.7787	2.1622	3.0657
H10	3.8312	4.0065	3.3778	2.8200	3.1838	3.8116	2.6341	1.0929	1.7729		1.7661	2.1608	2.4895
H11	2.5684	2.5315	2.7101	3.4761	3.7735	4.3007	3.7937	1.0916	1.7787	1.7661		2.1593	2.4909
C12	2.3011	2.7924	1.4220	1.5182	2.1605	2.1599	2.1521	1.5197	2.1622	2.1608	2.1593		1.0977
H13	2.4599	3.1909	2.0471	2.1532	3.0656	2.4830	2.4995	2.1521	3.0657	2.4895	2.4909	1.0977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.884	H2	O1	O3	101.150
O3	C12	C4	104.384	O3	C12	C8	111.885
O3	C12	H13	107.979	C4	C12	C8	113.066
C4	C12	H13	109.751	H5	C4	H6	108.477
H5	C4	H7	108.328	H5	C4	C12	110.603
H6	C4	H7	108.703	H6	C4	C12	110.660
H7	C4	C12	110.006	C8	C12	H13	109.565
H9	C8	H10	108.318	H9	C8	H11	108.947
H9	C8	C12	110.578	H10	C8	H11	107.895
H10	C8	C12	110.532	H11	C8	C12	110.493

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

using model chemistry: mPW1PW91/6-31G(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	0.326
3	O	-0.211
4	C	-0.472
5	H	0.151
6	H	0.159
7	H	0.148
8	C	-0.471
9	H	0.142
10	H	0.146
11	H	0.147
12	C	0.157
13	H	0.115

	x	y	z	Total
	0.750	1.436	0.551	1.711
CHELPG
AIM
ESP

	x	y	z
x	7.491	-0.336	-0.061
y	-0.336	6.185	0.066
z	-0.061	0.066	5.635

<r²>	130.800
(<r²>)^1/2	11.437

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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