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	hartrees
Energy at 0K	-231.405802
Energy at 298.15K
HF Energy	-233.165128
Nuclear repulsion energy	187.985927

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3153	3034	27.80
2	A'	3132	3014	33.54
3	A'	3066	2950	25.39
4	A'	3049	2934	29.92
5	A'	2999	2886	81.02
6	A'	2975	2863	43.90
7	A'	1512	1455	4.39
8	A'	1497	1440	3.19
9	A'	1489	1433	5.98
10	A'	1482	1426	2.24
11	A'	1461	1406	0.08
12	A'	1417	1363	15.53
13	A'	1403	1350	1.75
14	A'	1325	1275	3.50
15	A'	1223	1177	26.72
16	A'	1159	1115	126.06
17	A'	1123	1080	39.67
18	A'	1066	1026	2.58
19	A'	976	939	22.58
20	A'	909	874	6.32
21	A'	438	422	0.60
22	A'	409	394	3.17
23	A'	193	186	1.33
24	A"	3127	3009	63.64
25	A"	3104	2987	0.51
26	A"	3054	2939	55.60
27	A"	3010	2896	55.50
28	A"	1489	1432	6.34
29	A"	1475	1420	7.06
30	A"	1311	1262	0.24
31	A"	1263	1215	1.39
32	A"	1190	1145	5.13
33	A"	1162	1118	0.50
34	A"	898	864	1.16
35	A"	762	733	1.11
36	A"	235	227	1.64
37	A"	226	217	1.72
38	A"	108	104	1.09
39	A"	104	100	2.22

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	0.631	0.000
O2	-1.273	-0.306	0.000
C3	0.000	0.327	0.000
C4	1.085	-0.738	0.000
C5	2.489	-0.127	0.000
H6	-3.272	0.062	0.000
H7	-2.303	1.274	0.896
H8	-2.303	1.274	-0.896
H9	0.095	0.975	0.892
H10	0.095	0.975	-0.892
H11	0.948	-1.377	-0.883
H12	0.948	-1.377	0.883
H13	2.651	0.500	0.888
H14	2.651	0.500	-0.888
H15	3.258	-0.910	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4170	2.3561	3.6847	4.8841	1.0953	1.1040	1.1040	2.6127	2.6127	3.9493	3.9493	5.0678	5.0678	5.8024
O2	1.4170		1.4221	2.3972	3.7662	2.0325	2.0882	2.0882	2.0762	2.0762	2.6192	2.6192	4.1039	4.1039	4.5710
C3	2.3561	1.4221		1.5199	2.5296	3.2831	2.6463	2.6463	1.1069	1.1069	2.1406	2.1406	2.8014	2.8014	3.4846
C4	3.6847	2.3972	1.5199		1.5310	4.4297	4.0404	4.0404	2.1703	2.1703	1.0992	1.0992	2.1853	2.1853	2.1797
C5	4.8841	3.7662	2.5296	1.5310		5.7640	5.0716	5.0716	2.7821	2.7821	2.1721	2.1721	1.0995	1.0995	1.0977
H6	1.0953	2.0325	3.2831	4.4297	5.7640		1.7929	1.7929	3.6013	3.6013	4.5452	4.5452	6.0058	6.0058	6.6018
H7	1.1040	2.0882	2.6463	4.0404	5.0716	1.7929		1.7928	2.4161	3.0059	4.5565	4.1945	5.0139	5.3221	6.0407
H8	1.1040	2.0882	2.6463	4.0404	5.0716	1.7929	1.7928		3.0059	2.4161	4.1945	4.5565	5.3221	5.0139	6.0407
H9	2.6127	2.0762	1.1069	2.1703	2.7821	3.6013	2.4161	3.0059		1.7837	3.0682	2.5025	2.6001	3.1511	3.7886
H10	2.6127	2.0762	1.1069	2.1703	2.7821	3.6013	3.0059	2.4161	1.7837		2.5025	3.0682	3.1511	2.6001	3.7886
H11	3.9493	2.6192	2.1406	1.0992	2.1721	4.5452	4.5565	4.1945	3.0682	2.5025		1.7670	3.0929	2.5351	2.5168
H12	3.9493	2.6192	2.1406	1.0992	2.1721	4.5452	4.1945	4.5565	2.5025	3.0682	1.7670		2.5351	3.0929	2.5168
H13	5.0678	4.1039	2.8014	2.1853	1.0995	6.0058	5.0139	5.3221	2.6001	3.1511	3.0929	2.5351		1.7766	1.7737
H14	5.0678	4.1039	2.8014	2.1853	1.0995	6.0058	5.3221	5.0139	3.1511	2.6001	2.5351	3.0929	1.7766		1.7737
H15	5.8024	4.5710	3.4846	2.1797	1.0977	6.6018	6.0407	6.0407	3.7886	3.7886	2.5168	2.5168	1.7737	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.172	O2	C1	H6	107.310
O2	C1	H7	111.247	O2	C1	H8	111.247
O2	C3	C4	109.093	O2	C3	H9	109.737
O2	C3	H10	109.737	C3	C4	C5	112.018
C3	C4	H11	108.573	C3	C4	H12	108.573
C4	C3	H9	110.444	C4	C3	H10	110.444
C4	C5	H13	111.300	C4	C5	H14	111.300
C4	C5	H15	110.959	C5	C4	H11	110.269
C5	C4	H12	110.269	H6	C1	H7	109.212
H6	C1	H8	109.212	H7	C1	H8	108.574
H9	C3	H10	107.368	H11	C4	H12	106.985
H13	C5	H14	107.786	H13	C5	H15	107.661
H14	C5	H15	107.661

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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pVDZ

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=FULLultrafine/aug-cc-pVDZ

States and conformations

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