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	hartrees
Energy at 0K	-233.746512
Energy at 298.15K
HF Energy	-232.200627
Nuclear repulsion energy	188.680712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3148	34.62
2	A'	3131	3131	36.47
3	A'	3070	3070	23.25
4	A'	3050	3050	28.86
5	A'	3007	3007	71.63
6	A'	2983	2983	36.61
7	A'	1561	1561	1.45
8	A'	1535	1535	11.18
9	A'	1533	1533	3.24
10	A'	1517	1517	0.78
11	A'	1509	1509	0.19
12	A'	1469	1469	25.19
13	A'	1442	1442	3.05
14	A'	1359	1359	3.86
15	A'	1264	1264	55.34
16	A'	1206	1206	118.94
17	A'	1150	1150	8.21
18	A'	1086	1086	4.60
19	A'	1017	1017	21.35
20	A'	925	925	4.20
21	A'	448	448	0.52
22	A'	415	415	3.08
23	A'	194	194	1.33
24	A"	3127	3127	71.04
25	A"	3104	3104	0.09
26	A"	3054	3054	67.05
27	A"	3013	3013	57.25
28	A"	1522	1522	6.15
29	A"	1508	1508	5.23
30	A"	1336	1336	0.54
31	A"	1296	1296	2.12
32	A"	1227	1227	7.86
33	A"	1195	1195	0.51
34	A"	918	918	1.85
35	A"	781	781	0.47
36	A"	242	242	1.93
37	A"	228	228	2.03
38	A"	108	108	0.95
39	A"	96	96	2.16

Atom	x (Å)	y (Å)	z (Å)
C1	-2.303	0.690	0.000
O2	-1.276	-0.274	0.000
C3	0.000	0.328	0.000
C4	1.058	-0.766	0.000
C5	2.478	-0.192	0.000
H6	-3.254	0.152	0.000
H7	-2.253	1.332	0.894
H8	-2.253	1.332	-0.894
H9	0.120	0.971	0.890
H10	0.120	0.971	-0.890
H11	0.901	-1.398	-0.883
H12	0.901	-1.398	0.883
H13	2.651	0.430	0.887
H14	2.651	0.430	-0.887
H15	3.226	-0.993	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4081	2.3309	3.6622	4.8615	1.0927	1.1016	1.1016	2.5961	2.5961	3.9249	3.9249	5.0393	5.0393	5.7787
O2	1.4081		1.4108	2.3851	3.7551	2.0232	2.0813	2.0813	2.0712	2.0712	2.6047	2.6047	4.0871	4.0871	4.5588
C3	2.3309	1.4108		1.5217	2.5321	3.2586	2.6237	2.6237	1.1045	1.1045	2.1379	2.1379	2.7974	2.7974	3.4856
C4	3.6622	2.3851	1.5217		1.5320	4.4083	4.0202	4.0202	2.1653	2.1653	1.0967	1.0967	2.1808	2.1808	2.1798
C5	4.8615	3.7551	2.5321	1.5320		5.7423	5.0505	5.0505	2.7760	2.7760	2.1723	2.1723	1.0970	1.0970	1.0952
H6	1.0927	2.0232	3.2586	4.4083	5.7423		1.7866	1.7866	3.5840	3.5840	4.5220	4.5220	5.9777	5.9777	6.5799
H7	1.1016	2.0813	2.6237	4.0202	5.0505	1.7866		1.7877	2.4004	2.9907	4.5343	4.1719	4.9866	5.2950	6.0184
H8	1.1016	2.0813	2.6237	4.0202	5.0505	1.7866	1.7877		2.9907	2.4004	4.1719	4.5343	5.2950	4.9866	6.0184
H9	2.5961	2.0712	1.1045	2.1653	2.7760	3.5840	2.4004	2.9907		1.7802	3.0602	2.4946	2.5884	3.1396	3.7807
H10	2.5961	2.0712	1.1045	2.1653	2.7760	3.5840	2.9907	2.4004	1.7802		2.4946	3.0602	3.1396	2.5884	3.7807
H11	3.9249	2.6047	2.1379	1.0967	2.1723	4.5220	4.5343	4.1719	3.0602	2.4946		1.7651	3.0876	2.5304	2.5190
H12	3.9249	2.6047	2.1379	1.0967	2.1723	4.5220	4.1719	4.5343	2.4946	3.0602	1.7651		2.5304	3.0876	2.5190
H13	5.0393	4.0871	2.7974	2.1808	1.0970	5.9777	4.9866	5.2950	2.5884	3.1396	3.0876	2.5304		1.7737	1.7721
H14	5.0393	4.0871	2.7974	2.1808	1.0970	5.9777	5.2950	4.9866	3.1396	2.5884	2.5304	3.0876	1.7737		1.7721
H15	5.7787	4.5588	3.4856	2.1798	1.0952	6.5799	6.0184	6.0184	3.7807	3.7807	2.5190	2.5190	1.7721	1.7721

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.562	O2	C1	H6	107.329
O2	C1	H7	111.475	O2	C1	H8	111.475
O2	C3	C4	108.784	O2	C3	H9	110.270
O2	C3	H10	110.270	C3	C4	C5	112.033
C3	C4	H11	108.378	C3	C4	H12	108.378
C4	C3	H9	110.061	C4	C3	H10	110.061
C4	C5	H13	111.018	C4	C5	H14	111.018
C4	C5	H15	111.043	C5	C4	H11	110.364
C5	C4	H12	110.364	H6	C1	H7	109.016
H6	C1	H8	109.016	H7	C1	H8	108.474
H9	C3	H10	107.388	H11	C4	H12	107.170
H13	C5	H14	107.883	H13	C5	H15	107.867
H14	C5	H15	107.867

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

using model chemistry: CCSD/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: CCSD/6-311G**

States and conformations

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