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	hartrees
Energy at 0K	-233.447665
Energy at 298.15K
HF Energy	-232.033758
Nuclear repulsion energy	185.143498

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3052	26.79
2	A'	3147	3011	35.30
3	A'	3078	2945	21.18
4	A'	3056	2924	26.99
5	A'	3028	2897	51.70
6	A'	2996	2867	37.82
7	A'	1597	1528	1.21
8	A'	1580	1512	5.43
9	A'	1575	1507	3.50
10	A'	1569	1502	4.97
11	A'	1517	1451	1.12
12	A'	1488	1424	7.51
13	A'	1458	1395	16.08
14	A'	1388	1328	5.13
15	A'	1225	1172	11.86
16	A'	1165	1115	8.77
17	A'	1084	1037	71.86
18	A'	1073	1027	35.53
19	A'	940	899	0.08
20	A'	893	854	19.94
21	A'	427	409	1.13
22	A'	406	388	3.77
23	A'	190	182	2.69
24	A"	3143	3008	70.92
25	A"	3120	2985	0.41
26	A"	3096	2962	62.09
27	A"	3039	2907	56.57
28	A"	1575	1507	7.08
29	A"	1557	1490	5.65
30	A"	1359	1300	0.05
31	A"	1311	1254	0.17
32	A"	1219	1167	5.13
33	A"	1170	1120	0.97
34	A"	944	903	1.65
35	A"	797	763	1.54
36	A"	242	231	0.06
37	A"	218	209	5.24
38	A"	114	109	3.34
39	A"	96	92	2.65

Atom	x (Å)	y (Å)	z (Å)
C1	-2.443	0.460	0.000
O2	-1.257	-0.403	0.000
C3	0.000	0.358	0.000
C4	1.150	-0.652	0.000
C5	2.535	0.034	0.000
H6	-3.301	-0.216	0.000
H7	-2.468	1.098	0.897
H8	-2.468	1.098	-0.897
H9	0.045	1.008	0.894
H10	0.045	1.008	-0.894
H11	1.043	-1.297	-0.884
H12	1.043	-1.297	0.884
H13	2.661	0.668	0.890
H14	2.661	0.668	-0.890
H15	3.340	-0.712	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4670	2.4447	3.7608	4.9959	1.0929	1.1016	1.1016	2.6991	2.6991	4.0023	4.0023	5.1847	5.1847	5.9005
O2	1.4670		1.4694	2.4194	3.8169	2.0530	2.1282	2.1282	2.1174	2.1174	2.6207	2.6207	4.1578	4.1578	4.6072
C3	2.4447	1.4694		1.5309	2.5557	3.3507	2.7288	2.7288	1.1057	1.1057	2.1471	2.1471	2.8228	2.8228	3.5076
C4	3.7608	2.4194	1.5309		1.5461	4.4723	4.1186	4.1186	2.1855	2.1855	1.0995	1.0995	2.1953	2.1953	2.1911
C5	4.9959	3.8169	2.5557	1.5461		5.8415	5.1935	5.1935	2.8193	2.8193	2.1868	2.1868	1.0999	1.0999	1.0981
H6	1.0929	2.0530	3.3507	4.4723	5.8415		1.7965	1.7965	3.6730	3.6730	4.5628	4.5628	6.0926	6.0926	6.6598
H7	1.1016	2.1282	2.7288	4.1186	5.1935	1.7965		1.7948	2.5147	3.0874	4.6089	4.2507	5.1473	5.4488	6.1502
H8	1.1016	2.1282	2.7288	4.1186	5.1935	1.7965	1.7948		3.0874	2.5147	4.2507	4.6089	5.4488	5.1473	6.1502
H9	2.6991	2.1174	1.1057	2.1855	2.8193	3.6730	2.5147	3.0874		1.7875	3.0773	2.5119	2.6382	3.1846	3.8234
H10	2.6991	2.1174	1.1057	2.1855	2.8193	3.6730	3.0874	2.5147	1.7875		2.5119	3.0773	3.1846	2.6382	3.8234
H11	4.0023	2.6207	2.1471	1.0995	2.1868	4.5628	4.6089	4.2507	3.0773	2.5119		1.7681	3.1030	2.5458	2.5302
H12	4.0023	2.6207	2.1471	1.0995	2.1868	4.5628	4.2507	4.6089	2.5119	3.0773	1.7681		2.5458	3.1030	2.5302
H13	5.1847	4.1578	2.8228	2.1953	1.0999	6.0926	5.1473	5.4488	2.6382	3.1846	3.1030	2.5458		1.7802	1.7776
H14	5.1847	4.1578	2.8228	2.1953	1.0999	6.0926	5.4488	5.1473	3.1846	2.6382	2.5458	3.1030	1.7802		1.7776
H15	5.9005	4.6072	3.5076	2.1911	1.0981	6.6598	6.1502	6.1502	3.8234	3.8234	2.5302	2.5302	1.7776	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.726	O2	C1	H6	105.710
O2	C1	H7	111.100	O2	C1	H8	111.100
O2	C3	C4	107.465	O2	C3	H9	109.814
O2	C3	H10	109.814	C3	C4	C5	112.310
C3	C4	H11	108.305	C3	C4	H12	108.305
C4	C3	H9	110.944	C4	C3	H10	110.944
C4	C5	H13	111.003	C4	C5	H14	111.003
C4	C5	H15	110.778	C5	C4	H11	110.353
C5	C4	H12	110.353	H6	C1	H7	109.892
H6	C1	H8	109.892	H7	C1	H8	109.104
H9	C3	H10	107.864	H11	C4	H12	107.038
H13	C5	H14	108.048	H13	C5	H15	107.940
H14	C5	H15	107.940

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

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 (Methyl propyl ether)

using model chemistry: MP2/6-31G

States and conformations

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