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	hartrees
Energy at 0K	-233.038080
Energy at 298.15K
HF Energy	-232.032945
Nuclear repulsion energy	184.874439

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3124	3011	29.25
2	A'	3083	2970	39.75
3	A'	3024	2913	20.56
4	A'	3002	2893	29.90
5	A'	2976	2868	53.39
6	A'	2949	2842	33.16
7	A'	1579	1521	1.52
8	A'	1559	1502	4.74
9	A'	1553	1497	4.53
10	A'	1548	1492	4.76
11	A'	1500	1446	0.85
12	A'	1472	1418	7.45
13	A'	1445	1393	16.26
14	A'	1375	1325	5.14
15	A'	1217	1173	15.44
16	A'	1155	1113	11.89
17	A'	1087	1047	96.48
18	A'	1062	1024	4.68
19	A'	931	897	0.80
20	A'	896	864	18.94
21	A'	427	411	1.09
22	A'	404	390	3.75
23	A'	189	183	2.62
24	A"	3079	2967	78.36
25	A"	3055	2944	0.00
26	A"	3030	2920	64.93
27	A"	2981	2872	52.67
28	A"	1553	1496	6.67
29	A"	1534	1478	5.48
30	A"	1341	1293	0.04
31	A"	1294	1247	0.28
32	A"	1210	1166	5.67
33	A"	1160	1118	1.03
34	A"	933	899	1.63
35	A"	787	758	1.25
36	A"	236	228	0.08
37	A"	216	209	5.46
38	A"	112	108	3.71
39	A"	96	92	2.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.444	0.467	0.000
O2	-1.258	-0.392	0.000
C3	0.000	0.361	0.000
C4	1.147	-0.659	0.000
C5	2.540	0.020	0.000
H6	-3.306	-0.211	0.000
H7	-2.472	1.108	0.901
H8	-2.472	1.108	-0.901
H9	0.050	1.013	0.896
H10	0.050	1.013	-0.896
H11	1.035	-1.306	-0.887
H12	1.035	-1.306	0.887
H13	2.671	0.656	0.893
H14	2.671	0.656	-0.893
H15	3.344	-0.734	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4639	2.4460	3.7634	5.0038	1.0974	1.1060	1.1060	2.7052	2.7052	4.0044	4.0044	5.1957	5.1957	5.9108
O2	1.4639		1.4667	2.4204	3.8208	2.0559	2.1294	2.1294	2.1186	2.1186	2.6237	2.6237	4.1639	4.1639	4.6148
C3	2.4460	1.4667		1.5353	2.5628	3.3556	2.7347	2.7347	1.1094	1.1094	2.1538	2.1538	2.8319	2.8319	3.5185
C4	3.7634	2.4204	1.5353		1.5497	4.4761	4.1269	4.1269	2.1918	2.1918	1.1035	1.1035	2.2023	2.2023	2.1978
C5	5.0038	3.8208	2.5628	1.5497		5.8510	5.2070	5.2070	2.8269	2.8269	2.1933	2.1933	1.1042	1.1042	1.1023
H6	1.0974	2.0559	3.3556	4.4761	5.8510		1.8025	1.8025	3.6830	3.6830	4.5647	4.5647	6.1058	6.1058	6.6706
H7	1.1060	2.1294	2.7347	4.1269	5.2070	1.8025		1.8013	2.5230	3.0976	4.6179	4.2579	5.1626	5.4654	6.1664
H8	1.1060	2.1294	2.7347	4.1269	5.2070	1.8025	1.8013		3.0976	2.5230	4.2579	4.6179	5.4654	5.1626	6.1664
H9	2.7052	2.1186	1.1094	2.1918	2.8269	3.6830	2.5230	3.0976		1.7928	3.0872	2.5201	2.6457	3.1942	3.8350
H10	2.7052	2.1186	1.1094	2.1918	2.8269	3.6830	3.0976	2.5230	1.7928		2.5201	3.0872	3.1942	2.6457	3.8350
H11	4.0044	2.6237	2.1538	1.1035	2.1933	4.5647	4.6179	4.2579	3.0872	2.5201		1.7734	3.1137	2.5548	2.5382
H12	4.0044	2.6237	2.1538	1.1035	2.1933	4.5647	4.2579	4.6179	2.5201	3.0872	1.7734		2.5548	3.1137	2.5382
H13	5.1957	4.1639	2.8319	2.2023	1.1042	6.1058	5.1626	5.4654	2.6457	3.1942	3.1137	2.5548		1.7865	1.7841
H14	5.1957	4.1639	2.8319	2.2023	1.1042	6.1058	5.4654	5.1626	3.1942	2.6457	2.5548	3.1137	1.7865		1.7841
H15	5.9108	4.6148	3.5185	2.1978	1.1023	6.6706	6.1664	6.1664	3.8350	3.8350	2.5382	2.5382	1.7841	1.7841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.159	O2	C1	H6	105.886
O2	C1	H7	111.144	O2	C1	H8	111.144
O2	C3	C4	107.448	O2	C3	H9	109.879
O2	C3	H10	109.879	C3	C4	C5	112.348
C3	C4	H11	108.303	C3	C4	H12	108.303
C4	C3	H9	110.920	C4	C3	H10	110.920
C4	C5	H13	111.044	C4	C5	H14	111.044
C4	C5	H15	110.805	C5	C4	H11	110.382
C5	C4	H12	110.382	H6	C1	H7	109.787
H6	C1	H8	109.787	H7	C1	H8	109.051
H9	C3	H10	107.803	H11	C4	H12	106.939
H13	C5	H14	107.988	H13	C5	H15	107.912
H14	C5	H15	107.912

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

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

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