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	hartrees
Energy at 0K	-233.535090
Energy at 298.15K
HF Energy	-232.167976
Nuclear repulsion energy	187.930473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3086	24.51
2	A'	3163	3066	27.69
3	A'	3084	2989	22.64
4	A'	3064	2970	26.12
5	A'	3020	2927	70.52
6	A'	2992	2900	44.92
7	A'	1513	1467	3.56
8	A'	1499	1453	5.47
9	A'	1494	1448	5.04
10	A'	1484	1438	1.10
11	A'	1461	1416	0.06
12	A'	1415	1371	16.18
13	A'	1398	1355	1.77
14	A'	1318	1278	2.69
15	A'	1222	1185	26.05
16	A'	1164	1128	115.30
17	A'	1124	1089	40.89
18	A'	1077	1044	2.49
19	A'	983	953	21.31
20	A'	909	881	7.07
21	A'	439	426	0.63
22	A'	409	396	3.25
23	A'	191	185	1.40
24	A"	3157	3060	50.83
25	A"	3135	3039	0.96
26	A"	3091	2995	47.47
27	A"	3038	2945	50.65
28	A"	1494	1448	6.36
29	A"	1483	1437	6.93
30	A"	1309	1269	0.26
31	A"	1262	1223	1.30
32	A"	1188	1152	5.22
33	A"	1162	1127	0.39
34	A"	896	869	1.12
35	A"	763	740	1.00
36	A"	242	234	2.01
37	A"	228	221	1.41
38	A"	110	107	0.77
39	A"	105	102	2.45

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	0.651	0.000
O2	-1.278	-0.313	0.000
C3	0.000	0.319	0.000
C4	1.081	-0.749	0.000
C5	2.481	-0.128	0.000
H6	-3.273	0.101	0.000
H7	-2.273	1.293	0.898
H8	-2.273	1.293	-0.898
H9	0.098	0.968	0.895
H10	0.098	0.968	-0.895
H11	0.943	-1.388	-0.887
H12	0.943	-1.388	0.887
H13	2.636	0.502	0.890
H14	2.636	0.502	-0.890
H15	3.259	-0.905	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4224	2.3472	3.6808	4.8674	1.0971	1.1056	1.1056	2.6006	2.6006	3.9512	3.9512	5.0412	5.0412	5.7953
O2	1.4224		1.4255	2.3981	3.7632	2.0378	2.0923	2.0923	2.0813	2.0813	2.6214	2.6214	4.0954	4.0954	4.5749
C3	2.3472	1.4255		1.5197	2.5210	3.2802	2.6309	2.6309	1.1092	1.1092	2.1422	2.1422	2.7883	2.7883	3.4813
C4	3.6808	2.3981	1.5197		1.5322	4.4357	4.0280	4.0280	2.1714	2.1714	1.1012	1.1012	2.1857	2.1857	2.1839
C5	4.8674	3.7632	2.5210	1.5322		5.7585	5.0425	5.0425	2.7715	2.7715	2.1770	2.1770	1.1014	1.1014	1.0996
H6	1.0971	2.0378	3.2802	4.4357	5.7585		1.7969	1.7969	3.5934	3.5934	4.5579	4.5579	5.9891	5.9891	6.6088
H7	1.1056	2.0923	2.6309	4.0280	5.0425	1.7969		1.7964	2.3928	2.9899	4.5514	4.1868	4.9724	5.2843	6.0200
H8	1.1056	2.0923	2.6309	4.0280	5.0425	1.7969	1.7964		2.9899	2.3928	4.1868	4.5514	5.2843	4.9724	6.0200
H9	2.6006	2.0813	1.1092	2.1714	2.7715	3.5934	2.3928	2.9899		1.7892	3.0717	2.5025	2.5809	3.1380	3.7817
H10	2.6006	2.0813	1.1092	2.1714	2.7715	3.5934	2.9899	2.3928	1.7892		2.5025	3.0717	3.1380	2.5809	3.7817
H11	3.9512	2.6214	2.1422	1.1012	2.1770	4.5579	4.5514	4.1868	3.0717	2.5025		1.7735	3.0974	2.5369	2.5264
H12	3.9512	2.6214	2.1422	1.1012	2.1770	4.5579	4.1868	4.5514	2.5025	3.0717	1.7735		2.5369	3.0974	2.5264
H13	5.0412	4.0954	2.7883	2.1857	1.1014	5.9891	4.9724	5.2843	2.5809	3.1380	3.0974	2.5369		1.7807	1.7775
H14	5.0412	4.0954	2.7883	2.1857	1.1014	5.9891	5.2843	4.9724	3.1380	2.5809	2.5369	3.0974	1.7807		1.7775
H15	5.7953	4.5749	3.4813	2.1839	1.0996	6.6088	6.0200	6.0200	3.7817	3.7817	2.5264	2.5264	1.7775	1.7775

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.015	O2	C1	H6	107.260
O2	C1	H7	111.105	O2	C1	H8	111.105
O2	C3	C4	108.986	O2	C3	H9	109.766
O2	C3	H10	109.766	C3	C4	C5	111.386
C3	C4	H11	108.587	C3	C4	H12	108.587
C4	C3	H9	110.400	C4	C3	H10	110.400
C4	C5	H13	111.129	C4	C5	H14	111.129
C4	C5	H15	111.089	C5	C4	H11	110.446
C5	C4	H12	110.446	H6	C1	H7	109.333
H6	C1	H8	109.333	H7	C1	H8	108.672
H9	C3	H10	107.509	H11	C4	H12	107.268
H13	C5	H14	107.884	H13	C5	H15	107.725
H14	C5	H15	107.725

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

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

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