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	hartrees
Energy at 0K	-233.515518
Energy at 298.15K
HF Energy	-232.186482
Nuclear repulsion energy	189.147187

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3192	3023	28.95
2	A'	3172	3005	28.63
3	A'	3100	2936	23.83
4	A'	3079	2916	24.63
5	A'	3031	2871	68.89
6	A'	3004	2845	42.26
7	A'	1572	1488	3.46
8	A'	1551	1469	13.38
9	A'	1546	1464	4.98
10	A'	1533	1452	1.85
11	A'	1519	1439	0.02
12	A'	1465	1387	21.36
13	A'	1452	1375	4.51
14	A'	1360	1288	1.22
15	A'	1261	1195	38.03
16	A'	1199	1135	118.01
17	A'	1155	1094	19.66
18	A'	1094	1036	3.09
19	A'	1014	960	23.93
20	A'	932	882	7.69
21	A'	451	427	0.56
22	A'	421	398	3.31
23	A'	197	186	1.59
24	A"	3169	3002	55.79
25	A"	3147	2981	1.08
26	A"	3095	2931	60.29
27	A"	3047	2886	63.27
28	A"	1544	1463	10.01
29	A"	1530	1449	8.51
30	A"	1349	1278	0.29
31	A"	1303	1234	1.73
32	A"	1229	1164	6.02
33	A"	1199	1136	0.25
34	A"	924	875	2.34
35	A"	781	740	1.56
36	A"	252	239	3.38
37	A"	240	227	0.76
38	A"	115	109	1.35
39	A"	105	99	2.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.672	0.000
O2	-1.271	-0.287	0.000
C3	0.000	0.327	0.000
C4	1.061	-0.754	0.000
C5	2.471	-0.172	0.000
H6	-3.246	0.129	0.000
H7	-2.255	1.313	0.891
H8	-2.255	1.313	-0.891
H9	0.111	0.970	0.888
H10	0.111	0.970	-0.888
H11	0.906	-1.386	-0.879
H12	0.906	-1.386	0.879
H13	2.642	0.449	0.883
H14	2.642	0.449	-0.883
H15	3.224	-0.963	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4086	2.3277	3.6528	4.8468	1.0892	1.0982	1.0982	2.5888	2.5888	3.9120	3.9120	5.0274	5.0274	5.7628
O2	1.4086		1.4111	2.3776	3.7430	2.0187	2.0789	2.0789	2.0686	2.0686	2.5923	2.5923	4.0780	4.0780	4.5450
C3	2.3277	1.4111		1.5148	2.5207	3.2519	2.6174	2.6174	1.1023	1.1023	2.1284	2.1284	2.7886	2.7886	3.4724
C4	3.6528	2.3776	1.5148		1.5255	4.3963	4.0076	4.0076	2.1598	2.1598	1.0938	1.0938	2.1745	2.1745	2.1733
C5	4.8468	3.7430	2.5207	1.5255		5.7246	5.0331	5.0331	2.7679	2.7679	2.1667	2.1667	1.0933	1.0933	1.0919
H6	1.0892	2.0187	3.2519	4.3963	5.7246		1.7822	1.7822	3.5732	3.5732	4.5066	4.5066	5.9625	5.9625	6.5613
H7	1.0982	2.0789	2.6174	4.0076	5.0331	1.7822		1.7822	2.3911	2.9805	4.5180	4.1567	4.9729	5.2800	5.9993
H8	1.0982	2.0789	2.6174	4.0076	5.0331	1.7822	1.7822		2.9805	2.3911	4.1567	4.5180	5.2800	4.9729	5.9993
H9	2.5888	2.0686	1.1023	2.1598	2.7679	3.5732	2.3911	2.9805		1.7764	3.0512	2.4871	2.5840	3.1330	3.7701
H10	2.5888	2.0686	1.1023	2.1598	2.7679	3.5732	2.9805	2.3911	1.7764		2.4871	3.0512	3.1330	2.5840	3.7701
H11	3.9120	2.5923	2.1284	1.0938	2.1667	4.5066	4.5180	4.1567	3.0512	2.4871		1.7586	3.0802	2.5259	2.5149
H12	3.9120	2.5923	2.1284	1.0938	2.1667	4.5066	4.1567	4.5180	2.4871	3.0512	1.7586		2.5259	3.0802	2.5149
H13	5.0274	4.0780	2.7886	2.1745	1.0933	5.9625	4.9729	5.2800	2.5840	3.1330	3.0802	2.5259		1.7668	1.7637
H14	5.0274	4.0780	2.7886	2.1745	1.0933	5.9625	5.2800	4.9729	3.1330	2.5840	2.5259	3.0802	1.7668		1.7637
H15	5.7628	4.5450	3.4724	2.1733	1.0919	6.5613	5.9993	5.9993	3.7701	3.7701	2.5149	2.5149	1.7637	1.7637

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.283	O2	C1	H6	107.149
O2	C1	H7	111.455	O2	C1	H8	111.455
O2	C3	C4	108.654	O2	C3	H9	110.173
O2	C3	H10	110.173	C3	C4	C5	112.013
C3	C4	H11	108.276	C3	C4	H12	108.276
C4	C3	H9	110.234	C4	C3	H10	110.234
C4	C5	H13	111.200	C4	C5	H14	111.200
C4	C5	H15	111.186	C5	C4	H11	110.547
C5	C4	H12	110.547	H6	C1	H7	109.131
H6	C1	H8	109.131	H7	C1	H8	108.471
H9	C3	H10	107.369	H11	C4	H12	107.010
H13	C5	H14	107.810	H13	C5	H15	107.635
H14	C5	H15	107.635

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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*

States and conformations

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