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	hartrees
Energy at 0K	-232.202176
Energy at 298.15K
HF Energy	-232.159054
Nuclear repulsion energy	188.930896

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3016	29.76
2	A'	3215	2995	33.62
3	A'	3142	2927	23.91
4	A'	3124	2910	30.43
5	A'	3086	2875	70.77
6	A'	3058	2849	43.14
7	A'	1587	1478	1.73
8	A'	1565	1458	8.98
9	A'	1562	1455	4.34
10	A'	1549	1443	1.14
11	A'	1532	1427	0.39
12	A'	1484	1383	21.53
13	A'	1473	1372	4.85
14	A'	1379	1284	4.90
15	A'	1274	1187	52.78
16	A'	1214	1131	115.38
17	A'	1163	1084	11.45
18	A'	1099	1024	3.64
19	A'	1018	948	23.07
20	A'	938	874	4.95
21	A'	449	418	0.69
22	A'	419	390	3.46
23	A'	197	184	1.59
24	A"	3208	2989	64.66
25	A"	3186	2968	1.25
26	A"	3149	2934	55.44
27	A"	3097	2885	54.19
28	A"	1554	1448	7.03
29	A"	1546	1440	5.90
30	A"	1351	1259	0.20
31	A"	1307	1217	1.34
32	A"	1235	1151	8.34
33	A"	1202	1120	0.92
34	A"	929	865	1.35
35	A"	784	730	0.43
36	A"	242	225	1.38
37	A"	227	212	3.47
38	A"	111	103	1.23
39	A"	97	90	2.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.628	0.000
O2	-1.267	-0.304	0.000
C3	0.000	0.330	0.000
C4	1.079	-0.735	0.000
C5	2.480	-0.129	0.000
H6	-3.253	0.060	0.000
H7	-2.295	1.264	0.889
H8	-2.295	1.264	-0.889
H9	0.097	0.971	0.885
H10	0.097	0.971	-0.885
H11	0.939	-1.367	-0.877
H12	0.939	-1.367	0.877
H13	2.638	0.492	0.881
H14	2.638	0.492	-0.881
H15	3.241	-0.907	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4129	2.3472	3.6696	4.8674	1.0852	1.0932	1.0932	2.6043	2.6043	3.9278	3.9278	5.0458	5.0458	5.7764
O2	1.4129		1.4162	2.3846	3.7506	2.0194	2.0751	2.0751	2.0658	2.0658	2.6010	2.6010	4.0814	4.0814	4.5473
C3	2.3472	1.4162		1.5159	2.5221	3.2640	2.6324	2.6324	1.0969	1.0969	2.1286	2.1286	2.7862	2.7862	3.4685
C4	3.6696	2.3846	1.5159		1.5267	4.4041	4.0211	4.0211	2.1579	2.1579	1.0897	1.0897	2.1714	2.1714	2.1686
C5	4.8674	3.7506	2.5221	1.5267		5.7360	5.0528	5.0528	2.7695	2.7695	2.1622	2.1622	1.0895	1.0895	1.0877
H6	1.0852	2.0194	3.2640	4.4041	5.7360		1.7766	1.7766	3.5825	3.5825	4.5145	4.5145	5.9723	5.9723	6.5651
H7	1.0932	2.0751	2.6324	4.0211	5.0528	1.7766		1.7776	2.4101	2.9923	4.5278	4.1695	4.9933	5.2976	6.0120
H8	1.0932	2.0751	2.6324	4.0211	5.0528	1.7766	1.7776		2.9923	2.4101	4.1695	4.5278	5.2976	4.9933	6.0120
H9	2.6043	2.0658	1.0969	2.1579	2.7695	3.5825	2.4101	2.9923		1.7694	3.0460	2.4852	2.5857	3.1310	3.7668
H10	2.6043	2.0658	1.0969	2.1579	2.7695	3.5825	2.9923	2.4101	1.7694		2.4852	3.0460	3.1310	2.5857	3.7668
H11	3.9278	2.6010	2.1286	1.0897	2.1622	4.5145	4.5278	4.1695	3.0460	2.4852		1.7530	3.0714	2.5189	2.5053
H12	3.9278	2.6010	2.1286	1.0897	2.1622	4.5145	4.1695	4.5278	2.4852	3.0460	1.7530		2.5189	3.0714	2.5053
H13	5.0458	4.0814	2.7862	2.1714	1.0895	5.9723	4.9933	5.2976	2.5857	3.1310	3.0714	2.5189		1.7616	1.7595
H14	5.0458	4.0814	2.7862	2.1714	1.0895	5.9723	5.2976	4.9933	3.1310	2.5857	2.5189	3.0714	1.7616		1.7595
H15	5.7764	4.5473	3.4685	2.1686	1.0877	6.5651	6.0120	6.0120	3.7668	3.7668	2.5053	2.5053	1.7595	1.7595

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.129	O2	C1	H6	107.151
O2	C1	H7	111.156	O2	C1	H8	111.156
O2	C3	C4	108.790	O2	C3	H9	109.925
O2	C3	H10	109.925	C3	C4	C5	111.979
C3	C4	H11	108.451	C3	C4	H12	108.451
C4	C3	H9	110.334	C4	C3	H10	110.334
C4	C5	H13	111.088	C4	C5	H14	111.088
C4	C5	H15	110.977	C5	C4	H11	110.351
C5	C4	H12	110.351	H6	C1	H7	109.280
H6	C1	H8	109.280	H7	C1	H8	108.780
H9	C3	H10	107.526	H11	C4	H12	107.105
H13	C5	H14	107.887	H13	C5	H15	107.826
H14	C5	H15	107.826

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

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**

States and conformations

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