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	hartrees
Energy at 0K	-232.841502
Energy at 298.15K	-232.852735
HF Energy	-232.136094
Nuclear repulsion energy	197.770799

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3211	3028	38.86
2	A	3208	3025	7.52
3	A	3207	3024	9.69
4	A	3199	3017	55.85
5	A	3194	3012	1.25
6	A	3151	2972	58.09
7	A	3123	2945	18.75
8	A	3110	2933	9.31
9	A	3106	2929	7.64
10	A	3079	2903	38.73
11	A	1579	1489	14.21
12	A	1573	1484	1.76
13	A	1569	1480	1.82
14	A	1561	1472	6.08
15	A	1549	1461	0.21
16	A	1546	1458	1.79
17	A	1525	1438	0.65
18	A	1467	1384	17.44
19	A	1454	1371	22.79
20	A	1432	1350	4.42
21	A	1413	1332	2.62
22	A	1264	1192	32.88
23	A	1243	1172	104.88
24	A	1219	1150	4.24
25	A	1206	1138	1.47
26	A	1187	1119	14.97
27	A	1094	1032	34.66
28	A	970	915	0.03
29	A	949	895	11.24
30	A	948	894	0.33
31	A	807	761	9.07
32	A	557	525	2.42
33	A	421	397	10.19
34	A	377	356	1.51
35	A	320	302	0.66
36	A	283	267	1.68
37	A	274	259	0.09
38	A	193	182	2.27
39	A	35	33	2.95

Atom	x (Å)	y (Å)	z (Å)
C1	1.691	-0.000	0.414
H2	1.547	-0.891	1.038
H3	2.715	-0.001	0.037
H4	1.548	0.892	1.037
O5	0.861	-0.001	-0.734
C6	-0.994	-1.264	0.251
H7	-2.087	-1.319	0.263
H8	-0.606	-2.147	-0.265
H9	-0.648	-1.283	1.288
C10	-0.993	1.265	0.250
H11	-2.086	1.320	0.263
H12	-0.647	1.284	1.288
H13	-0.604	2.147	-0.265
C14	-0.544	0.000	-0.471
H15	-0.978	0.000	-1.476

	C1	H2	H3	H4	O5	C6	H7	H8	H9	C10	H11	H12	H13	C14	H15
C1		1.0973	1.0910	1.0973	1.4160	2.9718	4.0037	3.2162	2.8069	2.9713	4.0033	2.8064	3.2152	2.4038	3.2705
H2	1.0973		1.7768	1.7830	2.0985	2.6863	3.7400	2.8127	2.2434	3.4234	4.3228	3.0991	3.9440	2.7286	3.6735
H3	1.0910	1.7768		1.7768	2.0074	3.9236	4.9839	3.9651	3.8096	3.9236	4.9839	3.8097	3.9650	3.2984	3.9911
H4	1.0973	1.7830	1.7768		2.0985	3.4249	4.3241	3.9457	3.1012	2.6861	3.7399	2.2439	2.8112	2.7289	3.6735
O5	1.4160	2.0985	2.0074	2.0985		2.4511	3.3797	2.6418	2.8302	2.4512	3.3797	2.8304	2.6418	1.4302	1.9838
C6	2.9718	2.6863	3.9236	3.4249	2.4511		1.0942	1.0930	1.0937	2.5290	2.8055	2.7727	3.4717	1.5234	2.1404
H7	4.0037	3.7400	4.9839	4.3241	3.3797	1.0942		1.7766	1.7668	2.8054	2.6388	3.1455	3.8061	2.1579	2.4484
H8	3.2162	2.8127	3.9651	3.9457	2.6418	1.0930	1.7766		1.7771	3.4717	3.8060	3.7655	4.2935	2.1574	2.4930
H9	2.8069	2.2434	3.8096	3.1012	2.8302	1.0937	1.7668	1.7771		2.7728	3.1458	2.5670	3.7655	2.1796	3.0656
C10	2.9713	3.4234	3.9236	2.6861	2.4512	2.5290	2.8054	3.4717	2.7728		1.0942	1.0937	1.0930	1.5234	2.1404
H11	4.0033	4.3228	4.9839	3.7399	3.3797	2.8055	2.6388	3.8060	3.1458	1.0942		1.7668	1.7766	2.1578	2.4483
H12	2.8064	3.0991	3.8097	2.2439	2.8304	2.7727	3.1455	3.7655	2.5670	1.0937	1.7668		1.7771	2.1796	3.0656
H13	3.2152	3.9440	3.9650	2.8112	2.6418	3.4717	3.8061	4.2935	3.7655	1.0930	1.7766	1.7771		2.1574	2.4931
C14	2.4038	2.7286	3.2984	2.7289	1.4302	1.5234	2.1579	2.1574	2.1796	1.5234	2.1578	2.1796	2.1574		1.0953
H15	3.2705	3.6735	3.9911	3.6735	1.9838	2.1404	2.4484	2.4930	3.0656	2.1404	2.4483	3.0656	2.4931	1.0953

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O5	C14	115.249	H2	C1	H3	108.571
H2	C1	H4	108.664	H2	C1	O5	112.601
H3	C1	H4	108.572	H3	C1	O5	105.664
H4	C1	O5	112.599	O5	C14	C6	112.136
O5	C14	C10	112.140	O5	C14	H15	102.731
C6	C14	C10	112.208	C6	C14	H15	108.539
H7	C6	H8	108.642	H7	C6	H9	107.714
H7	C6	C14	109.968	H8	C6	H9	108.713
H8	C6	C14	110.000	H9	C6	C14	111.723
C10	C14	H15	108.540	H11	C10	H12	107.714
H11	C10	H13	108.641	H11	C10	C14	109.966
H12	C10	H13	108.713	H12	C10	C14	111.723
H13	C10	C14	110.001

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

using model chemistry: MP2/6-31G*

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 C4H10O (Propane, 2-methoxy-)

using model chemistry: MP2/6-31G*

States and conformations

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