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	hartrees
Energy at 0K	-44.181498
Energy at 298.15K	-44.192661
HF Energy	-43.462794
Nuclear repulsion energy	114.350221

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3186	3035	35.19
2	A	3173	3023	34.55
3	A	3171	3022	13.13
4	A	3163	3014	74.11
5	A	3157	3008	3.33
6	A	3126	2979	65.71
7	A	3109	2962	15.69
8	A	3068	2923	15.90
9	A	3063	2918	15.29
10	A	3044	2900	45.40
11	A	1551	1478	15.15
12	A	1549	1476	4.14
13	A	1545	1472	2.03
14	A	1534	1462	6.05
15	A	1523	1451	1.96
16	A	1518	1447	0.48
17	A	1503	1432	0.47
18	A	1448	1380	21.03
19	A	1434	1366	25.56
20	A	1406	1339	4.72
21	A	1387	1321	3.17
22	A	1244	1186	25.50
23	A	1215	1158	109.27
24	A	1201	1145	4.46
25	A	1186	1130	1.28
26	A	1163	1108	16.66
27	A	1073	1022	38.45
28	A	948	903	0.03
29	A	935	891	15.43
30	A	927	883	0.04
31	A	791	753	10.65
32	A	547	521	2.01
33	A	418	399	10.56
34	A	372	354	1.17
35	A	320	305	0.74
36	A	282	269	2.13
37	A	270	257	0.12
38	A	181	173	1.79
39	A	27	26	3.45

Atom	x (Å)	y (Å)	z (Å)
C1	1.712	-0.001	0.388
H2	1.565	-0.894	1.009
H3	2.734	-0.003	0.002
H4	1.569	0.896	1.004
O5	0.868	-0.002	-0.768
C6	-1.002	-1.274	0.244
H7	-2.096	-1.338	0.233
H8	-0.596	-2.157	-0.259
H9	-0.679	-1.282	1.290
C10	-0.998	1.276	0.243
H11	-2.092	1.344	0.231
H12	-0.677	1.284	1.290
H13	-0.589	2.158	-0.260
C14	-0.551	0.000	-0.485
H15	-0.989	0.000	-1.490

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0979	1.0922	1.0978	1.4315	3.0014	4.0393	3.2245	2.8595	2.9998	4.0382	2.8585	3.2214	2.4254	3.2896
H2	1.0979		1.7812	1.7900	2.1071	2.7057	3.7690	2.8064	2.2954	3.4451	4.3579	3.1381	3.9456	2.7402	3.6835
H3	1.0922	1.7812		1.7812	2.0189	3.9533	5.0163	3.9743	3.8660	3.9530	5.0160	3.8664	3.9731	3.3205	4.0106
H4	1.0978	1.7900	1.7812		2.1070	3.4489	4.3609	3.9504	3.1432	2.7045	3.7685	2.2965	2.8016	2.7409	3.6830
O5	1.4315	2.1071	2.0189	2.1070		2.4770	3.4014	2.6544	2.8753	2.4772	3.4014	2.8759	2.6544	1.4462	1.9919
C6	3.0014	2.7057	3.9533	3.4489	2.4770		1.0960	1.0947	1.0951	2.5498	2.8357	2.7821	3.4931	1.5354	2.1514
H7	4.0393	3.7690	5.0163	4.3609	3.4014	1.0960		1.7786	1.7686	2.8353	2.6820	3.1630	3.8389	2.1666	2.4463
H8	3.2245	2.8064	3.9743	3.9504	2.6544	1.0947	1.7786		1.7817	3.4931	3.8389	3.7743	4.3154	2.1698	2.5148
H9	2.8595	2.2954	3.8660	3.1432	2.8753	1.0951	1.7686	1.7817		2.7824	3.1643	2.5655	3.7744	2.1935	3.0771
C10	2.9998	3.4451	3.9530	2.7045	2.4772	2.5498	2.8353	3.4931	2.7824		1.0960	1.0951	1.0947	1.5354	2.1514
H11	4.0382	4.3579	5.0160	3.7685	3.4014	2.8357	2.6820	3.8389	3.1643	1.0960		1.7686	1.7785	2.1665	2.4458
H12	2.8585	3.1381	3.8664	2.2965	2.8759	2.7821	3.1630	3.7743	2.5655	1.0951	1.7686		1.7817	2.1935	3.0770
H13	3.2214	3.9456	3.9731	2.8016	2.6544	3.4931	3.8389	4.3154	3.7744	1.0947	1.7785	1.7817		2.1698	2.5152
C14	2.4254	2.7402	3.3205	2.7409	1.4462	1.5354	2.1666	2.1698	2.1935	1.5354	2.1665	2.1935	2.1698		1.0963
H15	3.2896	3.6835	4.0106	3.6830	1.9919	2.1514	2.4463	2.5148	3.0771	2.1514	2.4458	3.0770	2.5152	1.0963

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	114.878	H2	C1	H3	108.848
H2	C1	H4	109.219	H2	C1	O5	112.156
H3	C1	H4	108.848	H3	C1	O5	105.470
H4	C1	O5	112.151	O5	C14	C6	112.321
O5	C14	C10	112.333	O5	C14	H15	102.276
C6	C14	C10	112.268	C6	C14	H15	108.517
H7	C6	H8	108.553	H7	C6	H9	107.639
H7	C6	C14	109.717	H8	C6	H9	108.899
H8	C6	C14	110.041	H9	C6	C14	111.904
C10	C14	H15	108.517	H11	C10	H12	107.640
H11	C10	H13	108.549	H11	C10	C14	109.712
H12	C10	H13	108.901	H12	C10	C14	111.906
H13	C10	C14	110.045

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)

using model chemistry: MP2/CEP-121G*

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 C4H10O (Propane, 2-methoxy-)

using model chemistry: MP2/CEP-121G*

States and conformations

All results from a given calculation for C₄H₁₀O (Propane, 2-methoxy-)