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	hartrees
Energy at 0K	-233.050434
Energy at 298.15K
HF Energy	-232.153936
Nuclear repulsion energy	188.670634

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3204	3016	36.22
2	A'	3189	3002	35.08
3	A'	3118	2935	22.68
4	A'	3101	2919	27.33
5	A'	3056	2876	67.21
6	A'	3026	2849	37.89
7	A'	1592	1499	0.92
8	A'	1568	1476	8.11
9	A'	1566	1474	2.64
10	A'	1552	1461	0.77
11	A'	1530	1441	1.45
12	A'	1482	1395	29.91
13	A'	1472	1386	3.13
14	A'	1377	1296	7.49
15	A'	1267	1193	49.03
16	A'	1204	1134	114.67
17	A'	1160	1092	13.04
18	A'	1095	1030	2.64
19	A'	1011	952	20.92
20	A'	935	880	4.99
21	A'	448	422	0.68
22	A'	418	393	3.14
23	A'	196	185	1.47
24	A"	3182	2996	66.88
25	A"	3160	2975	2.46
26	A"	3112	2930	66.59
27	A"	3062	2882	59.81
28	A"	1559	1468	4.95
29	A"	1547	1456	3.43
30	A"	1354	1274	0.05
31	A"	1308	1231	1.25
32	A"	1239	1167	7.12
33	A"	1201	1130	0.76
34	A"	929	874	1.60
35	A"	783	737	0.52
36	A"	247	232	1.39
37	A"	236	222	2.85
38	A"	116	110	1.68
39	A"	103	97	1.78

Atom	x (Å)	y (Å)	z (Å)
C1	-2.326	0.637	0.000
O2	-1.267	-0.300	0.000
C3	0.000	0.336	0.000
C4	1.074	-0.737	0.000
C5	2.483	-0.146	0.000
H6	-3.255	0.071	0.000
H7	-2.296	1.278	0.889
H8	-2.296	1.278	-0.889
H9	0.104	0.981	0.885
H10	0.104	0.981	-0.885
H11	0.927	-1.371	-0.877
H12	0.927	-1.371	0.877
H13	2.649	0.476	0.882
H14	2.649	0.476	-0.882
H15	3.238	-0.933	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4142	2.3456	3.6677	4.8728	1.0881	1.0965	1.0965	2.6086	2.6086	3.9226	3.9226	5.0554	5.0554	5.7812
O2	1.4142		1.4179	2.3819	3.7537	2.0224	2.0833	2.0833	2.0747	2.0747	2.5946	2.5946	4.0887	4.0887	4.5492
C3	2.3456	1.4179		1.5183	2.5296	3.2661	2.6365	2.6365	1.1001	1.1001	2.1313	2.1313	2.7956	2.7956	3.4774
C4	3.6677	2.3819	1.5183		1.5280	4.4043	4.0264	4.0264	2.1630	2.1630	1.0922	1.0922	2.1747	2.1747	2.1723
C5	4.8728	3.7537	2.5296	1.5280		5.7427	5.0658	5.0658	2.7779	2.7779	2.1659	2.1659	1.0919	1.0919	1.0902
H6	1.0881	2.0224	3.2661	4.4043	5.7427		1.7799	1.7799	3.5908	3.5908	4.5103	4.5103	5.9836	5.9836	6.5701
H7	1.0965	2.0833	2.6365	4.0264	5.0658	1.7799		1.7782	2.4181	2.9989	4.5308	4.1723	5.0100	5.3139	6.0253
H8	1.0965	2.0833	2.6365	4.0264	5.0658	1.7799	1.7782		2.9989	2.4181	4.1723	4.5308	5.3139	5.0100	6.0253
H9	2.6086	2.0747	1.1001	2.1630	2.7779	3.5908	2.4181	2.9989		1.7696	3.0523	2.4923	2.5952	3.1398	3.7776
H10	2.6086	2.0747	1.1001	2.1630	2.7779	3.5908	2.9989	2.4181	1.7696		2.4923	3.0523	3.1398	2.5952	3.7776
H11	3.9226	2.5946	2.1313	1.0922	2.1659	4.5103	4.5308	4.1723	3.0523	2.4923		1.7548	3.0773	2.5245	2.5099
H12	3.9226	2.5946	2.1313	1.0922	2.1659	4.5103	4.1723	4.5308	2.4923	3.0523	1.7548		2.5245	3.0773	2.5099
H13	5.0554	4.0887	2.7956	2.1747	1.0919	5.9836	5.0100	5.3139	2.5952	3.1398	3.0773	2.5245		1.7648	1.7632
H14	5.0554	4.0887	2.7956	2.1747	1.0919	5.9836	5.3139	5.0100	3.1398	2.5952	2.5245	3.0773	1.7648		1.7632
H15	5.7812	4.5492	3.4774	2.1723	1.0902	6.5701	6.0253	6.0253	3.7776	3.7776	2.5099	2.5099	1.7632	1.7632

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.835	O2	C1	H6	107.122
O2	C1	H7	111.531	O2	C1	H8	111.531
O2	C3	C4	108.382	O2	C3	H9	110.323
O2	C3	H10	110.323	C3	C4	C5	112.270
C3	C4	H11	108.349	C3	C4	H12	108.349
C4	C3	H9	110.370	C4	C3	H10	110.370
C4	C5	H13	111.112	C4	C5	H14	111.112
C4	C5	H15	111.026	C5	C4	H11	110.398
C5	C4	H12	110.398	H6	C1	H7	109.124
H6	C1	H8	109.124	H7	C1	H8	108.361
H9	C3	H10	107.078	H11	C4	H12	106.898
H13	C5	H14	107.823	H13	C5	H15	107.807
H14	C5	H15	107.807

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

using model chemistry: QCISD/6-31G**

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: QCISD/6-31G**

States and conformations

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