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	hartrees
Energy at 0K	-232.933685
Energy at 298.15K
HF Energy	-232.158908
Nuclear repulsion energy	188.729266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3009	30.04
2	A'	3211	2987	34.07
3	A'	3139	2921	24.05
4	A'	3121	2904	30.61
5	A'	3084	2870	70.81
6	A'	3056	2844	43.05
7	A'	1584	1474	1.64
8	A'	1563	1454	8.74
9	A'	1560	1451	4.15
10	A'	1547	1439	1.18
11	A'	1529	1423	0.38
12	A'	1482	1379	21.61
13	A'	1470	1368	4.70
14	A'	1376	1281	5.13
15	A'	1272	1183	51.79
16	A'	1211	1127	116.28
17	A'	1161	1080	12.23
18	A'	1098	1022	3.60
19	A'	1016	945	22.99
20	A'	936	871	4.89
21	A'	448	417	0.69
22	A'	418	389	3.48
23	A'	197	183	1.59
24	A"	3204	2981	65.52
25	A"	3182	2961	1.16
26	A"	3146	2927	55.76
27	A"	3094	2879	54.17
28	A"	1552	1444	6.91
29	A"	1543	1436	5.73
30	A"	1348	1254	0.18
31	A"	1304	1213	1.27
32	A"	1233	1148	8.43
33	A"	1199	1116	1.01
34	A"	927	862	1.32
35	A"	783	728	0.40
36	A"	241	224	1.30
37	A"	225	210	3.55
38	A"	109	102	1.15
39	A"	95	88	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.330	0.630	0.000
O2	-1.268	-0.304	0.000
C3	0.000	0.330	0.000
C4	1.080	-0.736	0.000
C5	2.483	-0.130	0.000
H6	-3.256	0.062	0.000
H7	-2.296	1.266	0.890
H8	-2.296	1.266	-0.890
H9	0.097	0.971	0.886
H10	0.097	0.971	-0.886
H11	0.940	-1.369	-0.877
H12	0.940	-1.369	0.877
H13	2.641	0.492	0.882
H14	2.641	0.492	-0.882
H15	3.244	-0.909	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4145	2.3496	3.6737	4.8727	1.0863	1.0943	1.0943	2.6065	2.6065	3.9323	3.9323	5.0512	5.0512	5.7825
O2	1.4145		1.4178	2.3874	3.7549	2.0213	2.0772	2.0772	2.0678	2.0678	2.6040	2.6040	4.0860	4.0860	4.5522
C3	2.3496	1.4178		1.5175	2.5250	3.2671	2.6348	2.6348	1.0979	1.0979	2.1308	2.1308	2.7894	2.7894	3.4722
C4	3.6737	2.3874	1.5175		1.5283	4.4087	4.0250	4.0250	2.1602	2.1602	1.0908	1.0908	2.1736	2.1736	2.1707
C5	4.8727	3.7549	2.5250	1.5283		5.7420	5.0579	5.0579	2.7728	2.7728	2.1643	2.1643	1.0906	1.0906	1.0888
H6	1.0863	2.0213	3.2671	4.4087	5.7420		1.7785	1.7785	3.5856	3.5856	4.5195	4.5195	5.9785	5.9785	6.5718
H7	1.0943	2.0772	2.6348	4.0250	5.0579	1.7785		1.7796	2.4118	2.9948	4.5325	4.1737	4.9982	5.3029	6.0179
H8	1.0943	2.0772	2.6348	4.0250	5.0579	1.7785	1.7796		2.9948	2.4118	4.1737	4.5325	5.3029	4.9982	6.0179
H9	2.6065	2.0678	1.0979	2.1602	2.7728	3.5856	2.4118	2.9948		1.7713	3.0491	2.4877	2.5890	3.1348	3.7710
H10	2.6065	2.0678	1.0979	2.1602	2.7728	3.5856	2.9948	2.4118	1.7713		2.4877	3.0491	3.1348	2.5890	3.7710
H11	3.9323	2.6040	2.1308	1.0908	2.1643	4.5195	4.5325	4.1737	3.0491	2.4877		1.7550	3.0743	2.5212	2.5074
H12	3.9323	2.6040	2.1308	1.0908	2.1643	4.5195	4.1737	4.5325	2.4877	3.0491	1.7550		2.5212	3.0743	2.5074
H13	5.0512	4.0860	2.7894	2.1736	1.0906	5.9785	4.9982	5.3029	2.5890	3.1348	3.0743	2.5212		1.7636	1.7614
H14	5.0512	4.0860	2.7894	2.1736	1.0906	5.9785	5.3029	4.9982	3.1348	2.5890	2.5212	3.0743	1.7636		1.7614
H15	5.7825	4.5522	3.4722	2.1707	1.0888	6.5718	6.0179	6.0179	3.7710	3.7710	2.5074	2.5074	1.7614	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.107	O2	C1	H6	107.122
O2	C1	H7	111.139	O2	C1	H8	111.139
O2	C3	C4	108.800	O2	C3	H9	109.908
O2	C3	H10	109.908	C3	C4	C5	111.993
C3	C4	H11	108.451	C3	C4	H12	108.451
C4	C3	H9	110.338	C4	C3	H10	110.338
C4	C5	H13	111.082	C4	C5	H14	111.082
C4	C5	H15	110.962	C5	C4	H11	110.338
C5	C4	H12	110.338	H6	C1	H7	109.297
H6	C1	H8	109.297	H7	C1	H8	108.807
H9	C3	H10	107.543	H11	C4	H12	107.119
H13	C5	H14	107.904	H13	C5	H15	107.831
H14	C5	H15	107.831

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

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

States and conformations

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