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	hartrees
Energy at 0K	-232.396719
Energy at 298.15K
HF Energy	-232.154154
Nuclear repulsion energy	188.821630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3017	34.73
2	A'	3204	3004	32.87
3	A'	3131	2936	22.59
4	A'	3114	2920	25.29
5	A'	3070	2879	62.05
6	A'	3041	2851	36.63
7	A'	1597	1497	1.06
8	A'	1572	1474	8.16
9	A'	1570	1472	2.63
10	A'	1556	1459	0.79
11	A'	1536	1441	1.16
12	A'	1489	1396	29.30
13	A'	1477	1384	3.19
14	A'	1382	1296	7.17
15	A'	1275	1196	57.54
16	A'	1216	1140	107.78
17	A'	1165	1092	8.32
18	A'	1100	1031	2.84
19	A'	1021	957	20.85
20	A'	938	880	4.89
21	A'	450	422	0.70
22	A'	419	393	3.13
23	A'	197	185	1.51
24	A"	3198	2998	62.49
25	A"	3175	2977	3.01
26	A"	3131	2936	62.95
27	A"	3079	2887	56.67
28	A"	1563	1466	5.09
29	A"	1552	1455	3.62
30	A"	1358	1274	0.06
31	A"	1313	1231	1.36
32	A"	1243	1165	7.17
33	A"	1205	1130	0.78
34	A"	931	873	1.63
35	A"	785	736	0.55
36	A"	247	231	1.28
37	A"	235	220	3.13
38	A"	117	110	1.61
39	A"	102	96	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	0.640	0.000
O2	-1.267	-0.296	0.000
C3	0.000	0.335	0.000
C4	1.072	-0.739	0.000
C5	2.482	-0.150	0.000
H6	-3.253	0.075	0.000
H7	-2.294	1.280	0.889
H8	-2.294	1.280	-0.889
H9	0.105	0.980	0.884
H10	0.105	0.980	-0.884
H11	0.925	-1.372	-0.877
H12	0.925	-1.372	0.877
H13	2.649	0.470	0.882
H14	2.649	0.470	-0.882
H15	3.234	-0.938	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4121	2.3436	3.6654	4.8701	1.0875	1.0955	1.0955	2.6073	2.6073	3.9203	3.9203	5.0527	5.0527	5.7777
O2	1.4121		1.4155	2.3806	3.7513	2.0206	2.0807	2.0807	2.0720	2.0720	2.5938	2.5938	4.0859	4.0859	4.5464
C3	2.3436	1.4155		1.5179	2.5289	3.2633	2.6350	2.6350	1.0993	1.0993	2.1304	2.1304	2.7947	2.7947	3.4759
C4	3.6654	2.3806	1.5179		1.5273	4.4012	4.0245	4.0245	2.1614	2.1614	1.0915	1.0915	2.1734	2.1734	2.1709
C5	4.8701	3.7513	2.5289	1.5273		5.7391	5.0637	5.0637	2.7762	2.7762	2.1646	2.1646	1.0911	1.0911	1.0894
H6	1.0875	2.0206	3.2633	4.4012	5.7391		1.7782	1.7782	3.5887	3.5887	4.5071	4.5071	5.9800	5.9800	6.5657
H7	1.0955	2.0807	2.6350	4.0245	5.0637	1.7782		1.7771	2.4178	2.9980	4.5285	4.1703	5.0082	5.3119	6.0223
H8	1.0955	2.0807	2.6350	4.0245	5.0637	1.7782	1.7771		2.9980	2.4178	4.1703	4.5285	5.3119	5.0082	6.0223
H9	2.6073	2.0720	1.0993	2.1614	2.7762	3.5887	2.4178	2.9980		1.7683	3.0503	2.4907	2.5938	3.1379	3.7751
H10	2.6073	2.0720	1.0993	2.1614	2.7762	3.5887	2.9980	2.4178	1.7683		2.4907	3.0503	3.1379	2.5938	3.7751
H11	3.9203	2.5938	2.1304	1.0915	2.1646	4.5071	4.5285	4.1703	3.0503	2.4907		1.7534	3.0754	2.5230	2.5081
H12	3.9203	2.5938	2.1304	1.0915	2.1646	4.5071	4.1703	4.5285	2.4907	3.0503	1.7534		2.5230	3.0754	2.5081
H13	5.0527	4.0859	2.7947	2.1734	1.0911	5.9800	5.0082	5.3119	2.5938	3.1379	3.0754	2.5230		1.7636	1.7620
H14	5.0527	4.0859	2.7947	2.1734	1.0911	5.9800	5.3119	5.0082	3.1379	2.5938	2.5230	3.0754	1.7636		1.7620
H15	5.7777	4.5464	3.4759	2.1709	1.0894	6.5657	6.0223	6.0223	3.7751	3.7751	2.5081	2.5081	1.7620	1.7620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.965	O2	C1	H6	107.162
O2	C1	H7	111.523	O2	C1	H8	111.523
O2	C3	C4	108.449	O2	C3	H9	110.331
O2	C3	H10	110.331	C3	C4	C5	112.288
C3	C4	H11	108.352	C3	C4	H12	108.352
C4	C3	H9	110.325	C4	C3	H10	110.325
C4	C5	H13	111.111	C4	C5	H14	111.111
C4	C5	H15	111.015	C5	C4	H11	110.392
C5	C4	H12	110.392	H6	C1	H7	109.088
H6	C1	H8	109.088	H7	C1	H8	108.406
H9	C3	H10	107.084	H11	C4	H12	106.881
H13	C5	H14	107.831	H13	C5	H15	107.809
H14	C5	H15	107.809

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

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

States and conformations

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