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	hartrees
Energy at 0K	-232.236152
Energy at 298.15K
HF Energy	-232.201123
Nuclear repulsion energy	189.106568

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3181	3181	32.93
2	A'	3166	3166	33.27
3	A'	3102	3102	23.77
4	A'	3081	3081	26.05
5	A'	3037	3037	66.28
6	A'	3013	3013	37.43
7	A'	1567	1567	2.05
8	A'	1540	1540	11.76
9	A'	1536	1536	4.02
10	A'	1521	1521	0.86
11	A'	1516	1516	0.12
12	A'	1477	1477	23.61
13	A'	1446	1446	3.78
14	A'	1364	1364	3.41
15	A'	1277	1277	68.73
16	A'	1224	1224	107.42
17	A'	1156	1156	4.94
18	A'	1096	1096	5.44
19	A'	1033	1033	20.30
20	A'	930	930	4.41
21	A'	452	452	0.54
22	A'	417	417	3.09
23	A'	195	195	1.34
24	A"	3161	3161	65.82
25	A"	3138	3138	0.18
26	A"	3088	3088	62.63
27	A"	3045	3045	58.04
28	A"	1526	1526	6.72
29	A"	1513	1513	5.97
30	A"	1342	1342	0.66
31	A"	1302	1302	2.36
32	A"	1232	1232	7.68
33	A"	1202	1202	0.35
34	A"	922	922	1.92
35	A"	784	784	0.59
36	A"	243	243	1.82
37	A"	228	228	2.23
38	A"	109	109	0.91
39	A"	96	96	2.18

Atom	x (Å)	y (Å)	z (Å)
C1	-2.293	0.700	0.000
O2	-1.275	-0.266	0.000
C3	0.000	0.326	0.000
C4	1.052	-0.771	0.000
C5	2.472	-0.203	0.000
H6	-3.247	0.172	0.000
H7	-2.240	1.341	0.892
H8	-2.240	1.341	-0.892
H9	0.124	0.967	0.888
H10	0.124	0.967	-0.888
H11	0.894	-1.401	-0.881
H12	0.894	-1.401	0.881
H13	2.647	0.417	0.885
H14	2.647	0.417	-0.885
H15	3.216	-1.004	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4031	2.3235	3.6545	4.8502	1.0907	1.0994	1.0994	2.5892	2.5892	3.9177	3.9177	5.0264	5.0264	5.7665
O2	1.4031		1.4058	2.3817	3.7481	2.0195	2.0757	2.0757	2.0658	2.0658	2.6020	2.6020	4.0782	4.0782	4.5514
C3	2.3235	1.4058		1.5198	2.5281	3.2507	2.6166	2.6166	1.1024	1.1024	2.1346	2.1346	2.7922	2.7922	3.4799
C4	3.6545	2.3817	1.5198		1.5295	4.4012	4.0122	4.0122	2.1610	2.1610	1.0944	1.0944	2.1767	2.1767	2.1762
C5	4.8502	3.7481	2.5281	1.5295		5.7315	5.0388	5.0388	2.7695	2.7695	2.1685	2.1685	1.0948	1.0948	1.0929
H6	1.0907	2.0195	3.2507	4.4012	5.7315		1.7823	1.7823	3.5761	3.5761	4.5161	4.5161	5.9648	5.9648	6.5689
H7	1.0994	2.0757	2.6166	4.0122	5.0388	1.7823		1.7835	2.3943	2.9834	4.5261	4.1646	4.9737	5.2815	6.0055
H8	1.0994	2.0757	2.6166	4.0122	5.0388	1.7823	1.7835		2.9834	2.3943	4.1646	4.5261	5.2815	4.9737	6.0055
H9	2.5892	2.0658	1.1024	2.1610	2.7695	3.5761	2.3943	2.9834		1.7760	3.0542	2.4900	2.5814	3.1316	3.7723
H10	2.5892	2.0658	1.1024	2.1610	2.7695	3.5761	2.9834	2.3943	1.7760		2.4900	3.0542	3.1316	2.5814	3.7723
H11	3.9177	2.6020	2.1346	1.0944	2.1685	4.5161	4.5261	4.1646	3.0542	2.4900		1.7614	3.0817	2.5258	2.5149
H12	3.9177	2.6020	2.1346	1.0944	2.1685	4.5161	4.1646	4.5261	2.4900	3.0542	1.7614		2.5258	3.0817	2.5149
H13	5.0264	4.0782	2.7922	2.1767	1.0948	5.9648	4.9737	5.2815	2.5814	3.1316	3.0817	2.5258		1.7698	1.7685
H14	5.0264	4.0782	2.7922	2.1767	1.0948	5.9648	5.2815	4.9737	3.1316	2.5814	2.5258	3.0817	1.7698		1.7685
H15	5.7665	4.5514	3.4799	2.1762	1.0929	6.5689	6.0055	6.0055	3.7723	3.7723	2.5149	2.5149	1.7685	1.7685

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.622	O2	C1	H6	107.494
O2	C1	H7	111.504	O2	C1	H8	111.504
O2	C3	C4	108.936	O2	C3	H9	110.308
O2	C3	H10	110.308	C3	C4	C5	112.013
C3	C4	H11	108.382	C3	C4	H12	108.382
C4	C3	H9	109.979	C4	C3	H10	109.979
C4	C5	H13	111.001	C4	C5	H14	111.001
C4	C5	H15	111.074	C5	C4	H11	110.372
C5	C4	H12	110.372	H6	C1	H7	108.934
H6	C1	H8	108.934	H7	C1	H8	108.411
H9	C3	H10	107.321	H11	C4	H12	107.164
H13	C5	H14	107.863	H13	C5	H15	107.878
H14	C5	H15	107.878

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)

using model chemistry: MP3=FULL/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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All results from a given calculation for C4H10O (Methyl propyl ether)

using model chemistry: MP3=FULL/6-311G**

States and conformations

All results from a given calculation for C₄H₁₀O (Methyl propyl ether)