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	hartrees
Energy at 0K	-232.421456
Energy at 298.15K
HF Energy	-232.167980
Nuclear repulsion energy	189.185801

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3016	25.66
2	A'	3180	3012	23.29
3	A'	3109	2945	18.82
4	A'	3093	2930	18.60
5	A'	3045	2885	51.93
6	A'	3020	2861	30.34
7	A'	1571	1488	2.19
8	A'	1546	1465	8.83
9	A'	1543	1462	3.28
10	A'	1529	1449	0.90
11	A'	1520	1440	0.24
12	A'	1469	1391	24.06
13	A'	1449	1372	1.69
14	A'	1364	1292	3.75
15	A'	1273	1206	61.94
16	A'	1217	1153	109.13
17	A'	1154	1094	5.42
18	A'	1088	1031	3.72
19	A'	1024	970	19.05
20	A'	927	878	5.22
21	A'	450	426	0.66
22	A'	415	393	2.73
23	A'	193	183	1.41
24	A"	3175	3007	43.75
25	A"	3152	2986	2.22
26	A"	3101	2938	47.45
27	A"	3056	2895	45.82
28	A"	1537	1456	5.63
29	A"	1527	1447	5.46
30	A"	1343	1272	0.28
31	A"	1299	1230	2.22
32	A"	1230	1165	4.98
33	A"	1201	1137	0.16
34	A"	916	868	1.51
35	A"	775	734	1.27
36	A"	247	234	2.95
37	A"	237	224	0.68
38	A"	116	110	1.85
39	A"	105	99	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.675	0.000
O2	-1.269	-0.275	0.000
C3	0.000	0.331	0.000
C4	1.057	-0.760	0.000
C5	2.473	-0.184	0.000
H6	-3.247	0.133	0.000
H7	-2.261	1.318	0.889
H8	-2.261	1.318	-0.889
H9	0.117	0.975	0.885
H10	0.117	0.975	-0.885
H11	0.901	-1.393	-0.878
H12	0.901	-1.393	0.878
H13	2.646	0.437	0.883
H14	2.646	0.437	-0.883
H15	3.220	-0.979	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4033	2.3270	3.6520	4.8507	1.0900	1.0980	1.0980	2.5929	2.5929	3.9120	3.9120	5.0316	5.0316	5.7642
O2	1.4033		1.4060	2.3753	3.7424	2.0204	2.0765	2.0765	2.0657	2.0657	2.5940	2.5940	4.0759	4.0759	4.5438
C3	2.3270	1.4060		1.5192	2.5257	3.2533	2.6219	2.6219	1.1010	1.1010	2.1343	2.1343	2.7918	2.7918	3.4766
C4	3.6520	2.3753	1.5192		1.5290	4.3957	4.0142	4.0142	2.1631	2.1631	1.0931	1.0931	2.1772	2.1772	2.1748
C5	4.8507	3.7424	2.5257	1.5290		5.7287	5.0448	5.0448	2.7705	2.7705	2.1683	2.1683	1.0930	1.0930	1.0913
H6	1.0900	2.0204	3.2533	4.3957	5.7287		1.7797	1.7797	3.5794	3.5794	4.5067	4.5067	5.9672	5.9672	6.5626
H7	1.0980	2.0765	2.6219	4.0142	5.0448	1.7797		1.7785	2.4023	2.9866	4.5241	4.1647	4.9855	5.2911	6.0089
H8	1.0980	2.0765	2.6219	4.0142	5.0448	1.7797	1.7785		2.9866	2.4023	4.1647	4.5241	5.2911	4.9855	6.0089
H9	2.5929	2.0657	1.1010	2.1631	2.7705	3.5794	2.4023	2.9866		1.7703	3.0548	2.4945	2.5860	3.1326	3.7726
H10	2.5929	2.0657	1.1010	2.1631	2.7705	3.5794	2.9866	2.4023	1.7703		2.4945	3.0548	3.1326	2.5860	3.7726
H11	3.9120	2.5940	2.1343	1.0931	2.1683	4.5067	4.5241	4.1647	3.0548	2.4945		1.7563	3.0811	2.5283	2.5142
H12	3.9120	2.5940	2.1343	1.0931	2.1683	4.5067	4.1647	4.5241	2.4945	3.0548	1.7563		2.5283	3.0811	2.5142
H13	5.0316	4.0759	2.7918	2.1772	1.0930	5.9672	4.9855	5.2911	2.5860	3.1326	3.0811	2.5283		1.7655	1.7642
H14	5.0316	4.0759	2.7918	2.1772	1.0930	5.9672	5.2911	4.9855	3.1326	2.5860	2.5283	3.0811	1.7655		1.7642
H15	5.7642	4.5438	3.4766	2.1748	1.0913	6.5626	6.0089	6.0089	3.7726	3.7726	2.5142	2.5142	1.7642	1.7642

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.852	O2	C1	H6	107.587
O2	C1	H7	111.651	O2	C1	H8	111.651
O2	C3	C4	108.523	O2	C3	H9	110.380
O2	C3	H10	110.380	C3	C4	C5	111.909
C3	C4	H11	108.468	C3	C4	H12	108.468
C4	C3	H9	110.268	C4	C3	H10	110.268
C4	C5	H13	111.185	C4	C5	H14	111.185
C4	C5	H15	111.096	C5	C4	H11	110.468
C5	C4	H12	110.468	H6	C1	H7	108.857
H6	C1	H8	108.857	H7	C1	H8	108.173
H9	C3	H10	107.024	H11	C4	H12	106.898
H13	C5	H14	107.734	H13	C5	H15	107.737
H14	C5	H15	107.737

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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