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	hartrees
Energy at 0K	-268.170543
Energy at 298.15K	-268.179826
Nuclear repulsion energy	196.740003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3606	3548	22.78
2	A	3074	3024	9.95
3	A	3063	3013	12.58
4	A	3059	3009	19.51
5	A	3050	3000	12.11
6	A	2978	2930	11.22
7	A	2967	2919	14.47
8	A	2933	2886	25.57
9	A	1460	1436	13.50
10	A	1437	1414	5.97
11	A	1425	1402	5.22
12	A	1420	1397	4.04
13	A	1363	1341	3.49
14	A	1351	1329	44.52
15	A	1343	1321	58.18
16	A	1320	1299	22.13
17	A	1295	1274	9.64
18	A	1165	1146	11.28
19	A	1158	1139	18.62
20	A	1129	1110	14.23
21	A	935	920	7.28
22	A	930	915	4.17
23	A	901	887	3.68
24	A	894	879	3.36
25	A	830	817	2.88
26	A	505	496	5.58
27	A	465	458	4.94
28	A	343	337	0.58
29	A	289	284	1.63
30	A	282	277	53.65
31	A	216	212	80.26
32	A	195	192	28.02
33	A	148	145	7.74

Atom	x (Å)	y (Å)	z (Å)
O1	-1.873	-0.207	-0.173
H2	-2.211	0.220	0.641
O3	-0.618	-0.730	0.287
C4	1.663	-0.711	0.042
H5	1.800	-0.685	1.136
H6	1.619	-1.763	-0.276
H7	2.539	-0.237	-0.426
C8	0.391	1.451	0.101
H9	0.559	1.514	1.190
H10	1.173	2.039	-0.404
H11	-0.581	1.908	-0.139
C12	0.408	0.016	-0.343
H13	0.248	-0.045	-1.439

	O1	H2	O3	C4	H5	H6	H7	C8	H9	H10	H11	C12	H13
O1		0.9789	1.4351	3.5776	3.9276	3.8241	4.4189	2.8192	3.2760	3.7916	2.4787	2.2981	2.4755
H2	0.9789		1.8884	4.0289	4.1413	4.4093	4.8897	2.9290	3.1067	3.9820	2.4731	2.8054	3.2317
O3	1.4351	1.8884		2.2936	2.5624	2.5273	3.2731	2.4099	2.6898	3.3692	2.6724	1.4162	2.0488
C4	3.5776	4.0289	2.2936		1.1023	1.1000	1.1003	2.5091	2.7362	2.8290	3.4538	1.5004	2.1539
H5	3.9276	4.1413	2.5624	1.1023		1.7853	1.7845	2.7601	2.5255	3.1913	3.7440	2.1481	3.0735
H6	3.8241	4.4093	2.5273	1.1000	1.7853		1.7877	3.4613	3.7433	3.8306	4.2824	2.1533	2.4871
H7	4.4189	4.8897	3.2731	1.1003	1.7845	1.7877		2.7824	3.0980	2.6551	3.7975	2.1472	2.5122
C8	2.8192	2.9290	2.4099	2.5091	2.7601	3.4613	2.7824		1.1037	1.1012	1.1006	1.5020	2.1514
H9	3.2760	3.1067	2.6898	2.7362	2.5255	3.7433	3.0980	1.1037		1.7868	1.7945	2.1485	3.0720
H10	3.7916	3.9820	3.3692	2.8290	3.1913	3.8306	2.6551	1.1012	1.7868		1.7790	2.1637	2.5040
H11	2.4787	2.4731	2.6724	3.4538	3.7440	4.2824	3.7975	1.1006	1.7945	1.7790		2.1449	2.4885
C12	2.2981	2.8054	1.4162	1.5004	2.1481	2.1533	2.1472	1.5020	2.1485	2.1637	2.1449		1.1094
H13	2.4755	3.2317	2.0488	2.1539	3.0735	2.4871	2.5122	2.1514	3.0720	2.5040	2.4885	1.1094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	O3	C12	107.412	H2	O1	O3	101.254
O3	C12	C4	103.663	O3	C12	C8	111.312
O3	C12	H13	107.816	C4	C12	C8	113.380
C4	C12	H13	110.347	H5	C4	H6	108.322
H5	C4	H7	108.228	H5	C4	C12	110.306
H6	C4	H7	108.683	H6	C4	C12	110.863
H7	C4	C12	110.365	C8	C12	H13	110.040
H9	C8	H10	108.266	H9	C8	H11	108.998
H9	C8	C12	110.147	H10	C8	H11	107.797
H10	C8	C12	111.513	H11	C8	C12	110.045

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

using model chemistry: LSDA/6-311G*

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	-0.404
2	H	0.414
3	O	-0.201
4	C	-0.724
5	H	0.245
6	H	0.263
7	H	0.248
8	C	-0.726
9	H	0.235
10	H	0.244
11	H	0.246
12	C	-0.073
13	H	0.233

	x	y	z	Total
	0.739	1.551	0.752	1.875
CHELPG
AIM
ESP

	x	y	z
x	7.888	-0.392	-0.108
y	-0.392	6.603	0.068
z	-0.108	0.068	6.100

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: LSDA/6-311G*

States and conformations

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