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	hartrees
Energy at 0K	-233.529362
Energy at 298.15K
HF Energy	-232.220690
Nuclear repulsion energy	189.306466

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3194	3043	26.86
2	A'	3176	3026	28.22
3	A'	3103	2957	22.52
4	A'	3081	2935	24.45
5	A'	3035	2891	68.38
6	A'	3008	2866	42.97
7	A'	1560	1486	1.34
8	A'	1536	1463	12.05
9	A'	1531	1459	3.51
10	A'	1519	1447	0.51
11	A'	1511	1440	0.42
12	A'	1463	1393	21.25
13	A'	1439	1371	1.80
14	A'	1358	1294	2.41
15	A'	1260	1200	31.39
16	A'	1189	1132	122.84
17	A'	1152	1097	25.79
18	A'	1085	1034	3.79
19	A'	1003	955	24.19
20	A'	929	885	5.73
21	A'	448	426	0.48
22	A'	416	396	3.49
23	A'	195	186	1.47
24	A"	3173	3023	53.26
25	A"	3151	3002	0.14
26	A"	3101	2954	52.78
27	A"	3051	2907	55.40
28	A"	1523	1450	7.15
29	A"	1507	1436	6.13
30	A"	1332	1269	0.32
31	A"	1291	1230	1.76
32	A"	1225	1167	6.26
33	A"	1194	1137	0.24
34	A"	924	880	1.40
35	A"	789	752	0.59
36	A"	244	233	2.93
37	A"	232	221	1.09
38	A"	106	101	0.37
39	A"	94	90	3.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.667	0.000
O2	-1.273	-0.298	0.000
C3	0.000	0.316	0.000
C4	1.068	-0.754	0.000
C5	2.466	-0.149	0.000
H6	-3.248	0.132	0.000
H7	-2.251	1.304	0.890
H8	-2.251	1.304	-0.890
H9	0.109	0.957	0.886
H10	0.109	0.957	-0.886
H11	0.928	-1.383	-0.879
H12	0.928	-1.383	0.879
H13	2.624	0.472	0.882
H14	2.624	0.472	-0.882
H15	3.228	-0.927	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4107	2.3289	3.6570	4.8376	1.0866	1.0953	1.0953	2.5854	2.5854	3.9254	3.9254	5.0087	5.0087	5.7557
O2	1.4107		1.4137	2.3847	3.7420	2.0210	2.0770	2.0770	2.0666	2.0666	2.6066	2.6066	4.0696	4.0696	4.5452
C3	2.3289	1.4137		1.5113	2.5095	3.2533	2.6145	2.6145	1.0990	1.0990	2.1264	2.1264	2.7728	2.7728	3.4594
C4	3.6570	2.3847	1.5113		1.5232	4.4054	4.0049	4.0049	2.1517	2.1517	1.0905	1.0905	2.1687	2.1687	2.1677
C5	4.8376	3.7420	2.5095	1.5232		5.7208	5.0156	5.0156	2.7503	2.7503	2.1589	2.1589	1.0905	1.0905	1.0889
H6	1.0866	2.0210	3.2533	4.4054	5.7208		1.7771	1.7771	3.5687	3.5687	4.5282	4.5282	5.9479	5.9479	6.5622
H7	1.0953	2.0770	2.6145	4.0049	5.0156	1.7771		1.7793	2.3858	2.9742	4.5227	4.1625	4.9461	5.2537	5.9828
H8	1.0953	2.0770	2.6145	4.0049	5.0156	1.7771	1.7793		2.9742	2.3858	4.1625	4.5227	5.2537	4.9461	5.9828
H9	2.5854	2.0666	1.0990	2.1517	2.7503	3.5687	2.3858	2.9742		1.7727	3.0435	2.4791	2.5615	3.1125	3.7502
H10	2.5854	2.0666	1.0990	2.1517	2.7503	3.5687	2.9742	2.3858	1.7727		2.4791	3.0435	3.1125	2.5615	3.7502
H11	3.9254	2.6066	2.1264	1.0905	2.1589	4.5282	4.5227	4.1625	3.0435	2.4791		1.7585	3.0695	2.5142	2.5048
H12	3.9254	2.6066	2.1264	1.0905	2.1589	4.5282	4.1625	4.5227	2.4791	3.0435	1.7585		2.5142	3.0695	2.5048
H13	5.0087	4.0696	2.7728	2.1687	1.0905	5.9479	4.9461	5.2537	2.5615	3.1125	3.0695	2.5142		1.7635	1.7607
H14	5.0087	4.0696	2.7728	2.1687	1.0905	5.9479	5.2537	4.9461	3.1125	2.5615	2.5142	3.0695	1.7635		1.7607
H15	5.7557	4.5452	3.4594	2.1677	1.0889	6.5622	5.9828	5.9828	3.7502	3.7502	2.5048	2.5048	1.7607	1.7607

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.088	O2	C1	H6	107.337
O2	C1	H7	111.333	O2	C1	H8	111.333
O2	C3	C4	109.183	O2	C3	H9	110.035
O2	C3	H10	110.035	C3	C4	C5	111.576
C3	C4	H11	108.549	C3	C4	H12	108.549
C4	C3	H9	110.032	C4	C3	H10	110.032
C4	C5	H13	111.067	C4	C5	H14	111.067
C4	C5	H15	111.077	C5	C4	H11	110.287
C5	C4	H12	110.287	H6	C1	H7	109.076
H6	C1	H8	109.076	H7	C1	H8	108.637
H9	C3	H10	107.509	H11	C4	H12	107.475
H13	C5	H14	107.915	H13	C5	H15	107.781
H14	C5	H15	107.781

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

using model chemistry: MP2=FULL/TZVP

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: MP2=FULL/TZVP

States and conformations

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