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	hartrees
Energy at 0K	-233.625536
Energy at 298.15K
HF Energy	-232.187603
Nuclear repulsion energy	189.727184

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	2996	38.58
2	A'	3213	2973	41.33
3	A'	3155	2919	24.39
4	A'	3134	2900	34.17
5	A'	3098	2866	77.47
6	A'	3076	2846	35.56
7	A'	1616	1496	3.15
8	A'	1592	1473	12.38
9	A'	1589	1470	5.17
10	A'	1574	1456	1.51
11	A'	1569	1451	0.13
12	A'	1523	1409	24.16
13	A'	1501	1389	5.81
14	A'	1410	1305	2.86
15	A'	1315	1217	73.23
16	A'	1255	1161	127.37
17	A'	1189	1100	8.73
18	A'	1117	1034	5.81
19	A'	1054	975	24.75
20	A'	954	883	5.30
21	A'	461	427	0.63
22	A'	430	398	3.36
23	A'	202	187	1.57
24	A"	3211	2972	82.58
25	A"	3188	2949	0.06
26	A"	3148	2912	74.18
27	A"	3108	2875	58.77
28	A"	1582	1464	8.41
29	A"	1573	1456	7.66
30	A"	1392	1288	0.51
31	A"	1345	1245	2.39
32	A"	1268	1173	7.49
33	A"	1239	1146	0.28
34	A"	947	876	2.29
35	A"	797	738	1.00
36	A"	253	234	2.53
37	A"	241	223	2.34
38	A"	119	110	1.45
39	A"	106	98	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.661	0.000
O2	-1.264	-0.270	0.000
C3	0.000	0.331	0.000
C4	1.059	-0.751	0.000
C5	2.471	-0.180	0.000
H6	-3.239	0.108	0.000
H7	-2.272	1.299	0.886
H8	-2.272	1.299	-0.886
H9	0.112	0.972	0.882
H10	0.112	0.972	-0.882
H11	0.904	-1.382	-0.874
H12	0.904	-1.382	0.874
H13	2.649	0.438	0.879
H14	2.649	0.438	-0.879
H15	3.215	-0.973	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3963	2.3287	3.6483	4.8501	1.0848	1.0930	1.0930	2.5922	2.5922	3.9038	3.9038	5.0371	5.0371	5.7573
O2	1.3963		1.4000	2.3724	3.7368	2.0105	2.0645	2.0645	2.0531	2.0531	2.5894	2.5894	4.0732	4.0732	4.5345
C3	2.3287	1.4000		1.5142	2.5237	3.2466	2.6234	2.6234	1.0962	1.0962	2.1256	2.1256	2.7935	2.7935	3.4699
C4	3.6483	2.3724	1.5142		1.5238	4.3828	4.0101	4.0101	2.1551	2.1551	1.0891	1.0891	2.1717	2.1717	2.1680
C5	4.8501	3.7368	2.5237	1.5238		5.7176	5.0466	5.0466	2.7698	2.7698	2.1599	2.1599	1.0891	1.0891	1.0875
H6	1.0848	2.0105	3.2466	4.3828	5.7176		1.7720	1.7720	3.5713	3.5713	4.4892	4.4892	5.9627	5.9627	6.5442
H7	1.0930	2.0645	2.6234	4.0101	5.0466	1.7720		1.7729	2.4059	2.9862	4.5140	4.1564	4.9958	5.2987	6.0045
H8	1.0930	2.0645	2.6234	4.0101	5.0466	1.7720	1.7729		2.9862	2.4059	4.1564	4.5140	5.2987	4.9958	6.0045
H9	2.5922	2.0531	1.0962	2.1551	2.7698	3.5713	2.4059	2.9862		1.7648	3.0422	2.4838	2.5930	3.1349	3.7672
H10	2.5922	2.0531	1.0962	2.1551	2.7698	3.5713	2.9862	2.4059	1.7648		2.4838	3.0422	3.1349	2.5930	3.7672
H11	3.9038	2.5894	2.1256	1.0891	2.1599	4.4892	4.5140	4.1564	3.0422	2.4838		1.7486	3.0710	2.5210	2.5044
H12	3.9038	2.5894	2.1256	1.0891	2.1599	4.4892	4.1564	4.5140	2.4838	3.0422	1.7486		2.5210	3.0710	2.5044
H13	5.0371	4.0732	2.7935	2.1717	1.0891	5.9627	4.9958	5.2987	2.5930	3.1349	3.0710	2.5210		1.7588	1.7559
H14	5.0371	4.0732	2.7935	2.1717	1.0891	5.9627	5.2987	4.9958	3.1349	2.5930	2.5210	3.0710	1.7588		1.7559
H15	5.7573	4.5345	3.4699	2.1680	1.0875	6.5442	6.0045	6.0045	3.7672	3.7672	2.5044	2.5044	1.7559	1.7559

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.775	O2	C1	H6	107.598
O2	C1	H7	111.486	O2	C1	H8	111.486
O2	C3	C4	108.929	O2	C3	H9	110.079
O2	C3	H10	110.079	C3	C4	C5	112.339
C3	C4	H11	108.363	C3	C4	H12	108.363
C4	C3	H9	110.263	C4	C3	H10	110.263
C4	C5	H13	111.348	C4	C5	H14	111.348
C4	C5	H15	111.139	C5	C4	H11	110.397
C5	C4	H12	110.397	H6	C1	H7	108.911
H6	C1	H8	108.911	H7	C1	H8	108.390
H9	C3	H10	107.217	H11	C4	H12	106.791
H13	C5	H14	107.706	H13	C5	H15	107.554
H14	C5	H15	107.554

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

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

States and conformations

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