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	hartrees
Energy at 0K	-269.356552
Energy at 298.15K	-269.365930
Nuclear repulsion energy	195.927788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3772	3581	29.25
2	A	3181	3020	17.32
3	A	3177	3015	17.16
4	A	3172	3011	33.41
5	A	3161	3001	14.39
6	A	3090	2933	14.06
7	A	3082	2926	16.62
8	A	3069	2914	24.38
9	A	1543	1465	7.78
10	A	1526	1449	2.54
11	A	1516	1439	1.71
12	A	1510	1433	2.32
13	A	1438	1365	5.17
14	A	1432	1359	25.95
15	A	1412	1341	39.25
16	A	1396	1325	12.93
17	A	1363	1294	26.79
18	A	1210	1149	4.56
19	A	1202	1141	34.42
20	A	1165	1106	10.75
21	A	1006	955	3.01
22	A	967	918	3.21
23	A	940	893	2.14
24	A	932	885	6.80
25	A	844	801	2.79
26	A	508	483	5.21
27	A	467	444	5.01
28	A	350	332	0.50
29	A	295	280	3.70
30	A	268	254	33.53
31	A	233	221	98.74
32	A	209	198	3.58
33	A	140	133	5.90

Atom	x (Å)	y (Å)	z (Å)
O1	-1.885	-0.199	-0.185
H2	-2.239	0.201	0.623
O3	-0.639	-0.713	0.307
C4	1.665	-0.741	0.035
H5	1.822	-0.716	1.116
H6	1.598	-1.783	-0.282
H7	2.531	-0.283	-0.449
C8	0.423	1.465	0.102
H9	0.602	1.536	1.179
H10	1.213	2.015	-0.415
H11	-0.530	1.943	-0.131
C12	0.404	0.013	-0.337
H13	0.237	-0.046	-1.419

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9689	1.4344	3.5978	3.9622	3.8273	4.4242	2.8594	3.3249	3.8143	2.5348	2.3032	2.4590
H2	0.9689		1.8698	4.0596	4.1929	4.4139	4.9132	2.9930	3.1886	4.0358	2.5545	2.8183	3.2191
O3	1.4344	1.8698		2.3208	2.5908	2.5491	3.2873	2.4321	2.7132	3.3759	2.6942	1.4248	2.0472
C4	3.5978	4.0596	2.3208		1.0928	1.0912	1.0919	2.5324	2.7612	2.8291	3.4712	1.5159	2.1527
H5	3.9622	4.1929	2.5908	1.0928		1.7726	1.7714	2.7826	2.5624	3.1902	3.7628	2.1572	3.0634
H6	3.8273	4.4139	2.5491	1.0912	1.7726		1.7740	3.4752	3.7607	3.8201	4.2934	2.1577	2.4819
H7	4.4242	4.9132	3.2873	1.0919	1.7714	1.7740		2.7932	3.1110	2.6499	3.7981	2.1507	2.5017
C8	2.8594	2.9930	2.4321	2.5324	2.7826	3.4752	2.7932		1.0938	1.0927	1.0914	1.5166	2.1519
H9	3.3249	3.1886	2.7132	2.7612	2.5624	3.7607	3.1110	1.0938		1.7727	1.7785	2.1576	3.0633
H10	3.8143	4.0358	3.3759	2.8291	3.1902	3.8201	2.6499	1.0927	1.7727		1.7672	2.1608	2.4918
H11	2.5348	2.5545	2.6942	3.4712	3.7628	4.2934	3.7981	1.0914	1.7785	1.7672		2.1535	2.4905
C12	2.3032	2.8183	1.4248	1.5159	2.1572	2.1577	2.1507	1.5166	2.1576	2.1608	2.1535		1.0964
H13	2.4590	3.2191	2.0472	2.1527	3.0634	2.4819	2.5017	2.1519	3.0633	2.4918	2.4905	1.0964

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.321	H2	O1	O3	100.361
O3	C12	C4	104.180	O3	C12	C8	111.514
O3	C12	H13	107.872	C4	C12	C8	113.248
C4	C12	H13	109.946	H5	C4	H6	108.509
H5	C4	H7	108.348	H5	C4	C12	110.516
H6	C4	H7	108.698	H6	C4	C12	110.656
H7	C4	C12	110.052	C8	C12	H13	109.837
H9	C8	H10	108.340	H9	C8	H11	108.957
H9	C8	C12	110.439	H10	C8	H11	108.020
H10	C8	C12	110.759	H11	C8	C12	110.256

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

using model chemistry: B1B95/6-31G*

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	-0.415
2	H	0.423
3	O	-0.308
4	C	-0.510
5	H	0.173
6	H	0.185
7	H	0.170
8	C	-0.509
9	H	0.163
10	H	0.165
11	H	0.173
12	C	0.130
13	H	0.160

	x	y	z	Total
	0.762	1.472	0.661	1.785
CHELPG
AIM
ESP

	x	y	z
x	7.202	-0.342	-0.084
y	-0.342	5.785	0.052
z	-0.084	0.052	5.416

<r²>	130.739
(<r²>)^1/2	11.434

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

using model chemistry: B1B95/6-31G*

States and conformations

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