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	hartrees
Energy at 0K	-233.090721
Energy at 298.15K
HF Energy	-233.152363
Nuclear repulsion energy	188.671396

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	33.84
2	A'	3166	3166	32.27
3	A'	3094	3094	25.82
4	A'	3081	3081	24.40
5	A'	3023	3023	72.53
6	A'	2992	2992	41.27
7	A'	1570	1570	0.84
8	A'	1548	1548	7.30
9	A'	1543	1543	4.88
10	A'	1531	1531	1.30
11	A'	1512	1512	1.54
12	A'	1458	1458	28.29
13	A'	1450	1450	0.85
14	A'	1359	1359	5.84
15	A'	1251	1251	39.99
16	A'	1185	1185	131.22
17	A'	1148	1148	17.37
18	A'	1076	1076	2.35
19	A'	996	996	22.68
20	A'	925	925	6.00
21	A'	443	443	0.63
22	A'	413	413	3.01
23	A'	195	195	1.45
24	A"	3159	3159	61.32
25	A"	3134	3134	3.41
26	A"	3075	3075	66.32
27	A"	3026	3026	64.61
28	A"	1541	1541	5.79
29	A"	1525	1525	4.47
30	A"	1339	1339	0.08
31	A"	1293	1293	1.57
32	A"	1224	1224	5.63
33	A"	1191	1191	0.31
34	A"	919	919	1.79
35	A"	780	780	1.24
36	A"	248	248	1.00
37	A"	240	240	2.75
38	A"	117	117	2.14
39	A"	105	105	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.634	0.000
O2	-1.267	-0.296	0.000
C3	0.000	0.335	0.000
C4	1.075	-0.737	0.000
C5	2.484	-0.147	0.000
H6	-3.257	0.066	0.000
H7	-2.304	1.278	0.889
H8	-2.304	1.278	-0.889
H9	0.105	0.982	0.885
H10	0.105	0.982	-0.885
H11	0.928	-1.372	-0.877
H12	0.928	-1.372	0.877
H13	2.654	0.475	0.882
H14	2.654	0.475	-0.882
H15	3.239	-0.935	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4107	2.3470	3.6688	4.8751	1.0890	1.0980	1.0980	2.6121	2.6121	3.9239	3.9239	5.0616	5.0616	5.7836
O2	1.4107		1.4155	2.3835	3.7543	2.0224	2.0840	2.0840	2.0736	2.0736	2.5977	2.5977	4.0922	4.0922	4.5512
C3	2.3470	1.4155		1.5181	2.5305	3.2680	2.6437	2.6437	1.1014	1.1014	2.1318	2.1318	2.8000	2.8000	3.4788
C4	3.6688	2.3835	1.5181		1.5274	4.4059	4.0337	4.0337	2.1632	2.1632	1.0928	1.0928	2.1766	2.1766	2.1727
C5	4.8751	3.7543	2.5305	1.5274		5.7451	5.0745	5.0745	2.7783	2.7783	2.1656	2.1656	1.0924	1.0924	1.0907
H6	1.0890	2.0224	3.2680	4.4059	5.7451		1.7797	1.7797	3.5952	3.5952	4.5116	4.5116	5.9901	5.9901	6.5725
H7	1.0980	2.0840	2.6437	4.0337	5.0745	1.7797		1.7780	2.4273	3.0064	4.5378	4.1801	5.0227	5.3258	6.0343
H8	1.0980	2.0840	2.6437	4.0337	5.0745	1.7797	1.7780		3.0064	2.4273	4.1801	4.5378	5.3258	5.0227	6.0343
H9	2.6121	2.0736	1.1014	2.1632	2.7783	3.5952	2.4273	3.0064		1.7696	3.0536	2.4941	2.5988	3.1425	3.7787
H10	2.6121	2.0736	1.1014	2.1632	2.7783	3.5952	3.0064	2.4273	1.7696		2.4941	3.0536	3.1425	2.5988	3.7787
H11	3.9239	2.5977	2.1318	1.0928	2.1656	4.5116	4.5378	4.1801	3.0536	2.4941		1.7541	3.0791	2.5272	2.5098
H12	3.9239	2.5977	2.1318	1.0928	2.1656	4.5116	4.1801	4.5378	2.4941	3.0536	1.7541		2.5272	3.0791	2.5098
H13	5.0616	4.0922	2.8000	2.1766	1.0924	5.9901	5.0227	5.3258	2.5988	3.1425	3.0791	2.5272		1.7640	1.7624
H14	5.0616	4.0922	2.8000	2.1766	1.0924	5.9901	5.3258	5.0227	3.1425	2.5988	2.5272	3.0791	1.7640		1.7624
H15	5.7836	4.5512	3.4788	2.1727	1.0907	6.5725	6.0343	6.0343	3.7787	3.7787	2.5098	2.5098	1.7624	1.7624

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.289	O2	C1	H6	107.307
O2	C1	H7	111.745	O2	C1	H8	111.745
O2	C3	C4	108.627	O2	C3	H9	110.325
O2	C3	H10	110.325	C3	C4	C5	112.383
C3	C4	H11	108.373	C3	C4	H12	108.373
C4	C3	H9	110.330	C4	C3	H10	110.330
C4	C5	H13	111.282	C4	C5	H14	111.282
C4	C5	H15	111.079	C5	C4	H11	110.382
C5	C4	H12	110.382	H6	C1	H7	108.928
H6	C1	H8	108.928	H7	C1	H8	108.124
H9	C3	H10	106.904	H11	C4	H12	106.756
H13	C5	H14	107.686	H13	C5	H15	107.667
H14	C5	H15	107.667

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

using model chemistry: B2PLYP=FULL/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: B2PLYP=FULL/6-31G**

States and conformations

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