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	hartrees
Energy at 0K	-271.437616
Energy at 298.15K	-271.450847
Nuclear repulsion energy	270.989262

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3097	3034	31.96
2	A	3097	3034	18.51
3	A	3093	3030	14.92
4	A	3089	3027	3.12
5	A	3088	3026	5.58
6	A	3078	3016	40.19
7	A	3074	3012	0.34
8	A	2995	2934	7.54
9	A	2992	2931	70.93
10	A	2988	2927	16.50
11	A	2984	2923	2.40
12	A	2930	2871	53.54
13	A	1497	1466	25.96
14	A	1489	1459	8.66
15	A	1480	1450	1.15
16	A	1476	1446	4.68
17	A	1463	1434	9.47
18	A	1459	1429	1.55
19	A	1455	1426	2.55
20	A	1438	1409	0.06
21	A	1436	1407	3.40
22	A	1393	1365	23.35
23	A	1371	1343	38.10
24	A	1369	1342	40.85
25	A	1300	1274	11.83
26	A	1273	1247	24.82
27	A	1216	1191	85.29
28	A	1169	1145	9.05
29	A	1136	1113	0.04
30	A	1088	1066	69.45
31	A	1030	1009	2.39
32	A	1027	1006	0.93
33	A	948	929	0.08
34	A	932	913	1.18
35	A	920	901	0.67
36	A	849	831	6.98
37	A	734	719	8.82
38	A	501	491	2.53
39	A	445	436	7.20
40	A	398	390	1.11
41	A	366	358	1.36
42	A	337	330	2.35
43	A	285	279	0.86
44	A	283	278	2.63
45	A	248	243	0.49
46	A	229	224	1.32
47	A	188	184	0.41
48	A	63	62	4.67

Atom	x (Å)	y (Å)	z (Å)
O1	0.772	-0.000	-0.829
C2	-0.418	0.000	0.019
C3	-1.547	-0.001	-0.987
C4	2.026	-0.000	-0.148
H5	2.797	0.000	-0.933
H6	-2.526	-0.001	-0.477
C7	-0.451	-1.253	0.874
C8	-0.451	1.254	0.872
H9	2.170	-0.899	0.487
H10	2.170	0.899	0.487
H11	-0.361	2.148	0.230
H12	-0.359	-2.148	0.233
H13	-1.403	-1.315	1.429
H14	-1.403	1.316	1.428
H15	0.369	-1.264	1.615
H16	0.369	1.266	1.613
H17	-1.475	0.893	-1.630
H18	-1.475	-0.895	-1.629

	O1	C2	C3	C4	H5	H6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
O1		1.4612	2.3247	1.4265	2.0276	3.3167	2.4424	2.4424	2.1196	2.1197	2.6497	2.6495	3.3999	3.3999	2.7804	2.7800	2.5473	2.5477
C2	1.4612		1.5120	2.4494	3.3530	2.1651	1.5176	1.5176	2.7794	2.7792	2.1590	2.1590	2.1654	2.1654	2.1828	2.1827	2.1523	2.1523
C3	2.3247	1.5120		3.6700	4.3446	1.1037	2.4967	2.4967	4.0981	4.0984	2.7396	2.7399	2.7543	2.7547	3.4694	3.4694	1.1033	1.1033
C4	1.4265	2.4494	3.6700		1.1006	4.5633	2.9575	2.9580	1.1100	1.1100	3.2333	3.2320	3.9964	3.9967	2.7290	2.7291	3.9049	3.9049
H5	2.0276	3.3530	4.3446	1.1006		5.3424	3.9223	3.9224	1.7938	1.7938	3.9928	3.9920	4.9950	4.9950	3.7393	3.7389	4.4198	4.4200
H6	3.3167	2.1651	1.1037	4.5633	5.3424		2.7747	2.7745	4.8769	4.8770	3.1306	3.1314	2.5732	2.5733	3.7883	3.7883	1.7978	1.7978
C7	2.4424	1.5176	2.4967	2.9575	3.9223	2.7747		2.5074	2.6726	3.4130	3.4626	1.1040	1.1041	2.7953	1.1052	2.7506	3.4531	2.7276
C8	2.4424	1.5176	2.4967	2.9580	3.9224	2.7745	2.5074		3.4142	2.6730	1.1040	3.4625	2.7956	1.1041	2.7503	1.1052	2.7279	3.4532
H9	2.1196	2.7794	4.0981	1.1100	1.7938	4.8769	2.6726	3.4142		1.7982	3.9695	2.8320	3.7183	4.3080	2.1557	3.0331	4.5801	4.2142
H10	2.1197	2.7792	4.0984	1.1100	1.7938	4.8770	3.4130	2.6730	1.7982		2.8339	3.9677	4.3073	3.7183	3.0317	2.1552	4.2149	4.5803
H11	2.6497	2.1590	2.7396	3.2333	3.9928	3.1306	3.4626	1.1040	3.9695	2.8339		4.2954	3.8095	1.7927	3.7535	1.7948	2.5055	3.7361
H12	2.6495	2.1590	2.7399	3.2320	3.9920	3.1314	1.1040	3.4625	2.8320	3.9677	4.2954		1.7926	3.8094	1.7949	3.7535	3.7361	2.5055
H13	3.3999	2.1654	2.7543	3.9964	4.9950	2.5732	1.1041	2.7956	3.7183	4.3073	3.8095	1.7926		2.6303	1.7826	3.1361	3.7734	3.0875
H14	3.3999	2.1654	2.7547	3.9967	4.9950	2.5733	2.7953	1.1041	4.3080	3.7183	1.7927	3.8094	2.6303		3.1352	1.7826	3.0885	3.7736
H15	2.7804	2.1828	3.4694	2.7290	3.7393	3.7883	1.1052	2.7503	2.1557	3.0317	3.7535	1.7949	1.7826	3.1352		2.5300	4.3105	3.7492
H16	2.7800	2.1827	3.4694	2.7291	3.7389	3.7883	2.7506	1.1052	3.0331	2.1552	1.7948	3.7535	3.1361	1.7826	2.5300		3.7492	4.3105
H17	2.5473	2.1523	1.1033	3.9049	4.4198	1.7978	3.4531	2.7279	4.5801	4.2149	2.5055	3.7361	3.7734	3.0885	4.3105	3.7492		1.7882
H18	2.5477	2.1523	1.1033	3.9049	4.4200	1.7978	2.7276	3.4532	4.2142	4.5803	3.7361	2.5055	3.0875	3.7736	3.7492	4.3105	1.7882

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)

using model chemistry: LSDA/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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All results from a given calculation for C5H12O (Propane, 2-methoxy-2-methyl-)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₅H₁₂O (Propane, 2-methoxy-2-methyl-)