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	hartrees
Energy at 0K	-231.350345
Energy at 298.15K
HF Energy	-233.235086
Nuclear repulsion energy	189.039796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3144	3144	28.57
2	A'	3127	3127	31.38
3	A'	3063	3063	26.69
4	A'	3051	3051	24.40
5	A'	2999	2999	74.33
6	A'	2971	2971	42.07
7	A'	1540	1540	3.30
8	A'	1522	1522	7.25
9	A'	1518	1518	4.32
10	A'	1506	1506	1.67
11	A'	1490	1490	0.21
12	A'	1437	1437	18.18
13	A'	1426	1426	1.22
14	A'	1347	1347	2.70
15	A'	1239	1239	30.27
16	A'	1168	1168	132.95
17	A'	1135	1135	32.93
18	A'	1065	1065	2.97
19	A'	983	983	23.22
20	A'	917	917	6.08
21	A'	439	439	0.60
22	A'	409	409	3.08
23	A'	192	192	1.30
24	A"	3121	3121	58.43
25	A"	3096	3096	1.72
26	A"	3045	3045	56.43
27	A"	2999	2999	55.52
28	A"	1515	1515	6.95
29	A"	1503	1503	6.74
30	A"	1330	1330	0.27
31	A"	1280	1280	1.63
32	A"	1208	1208	5.64
33	A"	1180	1180	0.30
34	A"	911	911	1.41
35	A"	773	773	1.23
36	A"	238	238	2.22
37	A"	231	231	1.06
38	A"	112	112	2.14
39	A"	104	104	1.10

Atom	x (Å)	y (Å)	z (Å)
C1	-2.325	0.631	0.000
O2	-1.268	-0.300	0.000
C3	0.000	0.325	0.000
C4	1.079	-0.737	0.000
C5	2.478	-0.132	0.000
H6	-3.255	0.069	0.000
H7	-2.295	1.270	0.888
H8	-2.295	1.270	-0.888
H9	0.100	0.969	0.884
H10	0.100	0.969	-0.884
H11	0.940	-1.372	-0.875
H12	0.940	-1.372	0.875
H13	2.640	0.490	0.880
H14	2.640	0.490	-0.880
H15	3.240	-0.908	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4089	2.3454	3.6685	4.8635	1.0858	1.0946	1.0946	2.6032	2.6032	3.9296	3.9296	5.0444	5.0444	5.7744
O2	1.4089		1.4134	2.3865	3.7492	2.0211	2.0758	2.0758	2.0642	2.0642	2.6058	2.6058	4.0822	4.0822	4.5484
C3	2.3454	1.4134		1.5140	2.5198	3.2648	2.6358	2.6358	1.0979	1.0979	2.1286	2.1286	2.7873	2.7873	3.4670
C4	3.6685	2.3865	1.5140		1.5246	4.4075	4.0246	4.0246	2.1567	2.1567	1.0899	1.0899	2.1719	2.1719	2.1683
C5	4.8635	3.7492	2.5198	1.5246		5.7361	5.0531	5.0531	2.7658	2.7658	2.1604	2.1604	1.0897	1.0897	1.0879
H6	1.0858	2.0211	3.2648	4.4075	5.7361		1.7756	1.7756	3.5837	3.5837	4.5211	4.5211	5.9745	5.9745	6.5678
H7	1.0946	2.0758	2.6358	4.0246	5.0531	1.7756		1.7756	2.4133	2.9936	4.5338	4.1770	4.9957	5.2993	6.0141
H8	1.0946	2.0758	2.6358	4.0246	5.0531	1.7756	1.7756		2.9936	2.4133	4.1770	4.5338	5.2993	4.9957	6.0141
H9	2.6032	2.0642	1.0979	2.1567	2.7658	3.5837	2.4133	2.9936		1.7671	3.0465	2.4876	2.5848	3.1290	3.7641
H10	2.6032	2.0642	1.0979	2.1567	2.7658	3.5837	2.9936	2.4133	1.7671		2.4876	3.0465	3.1290	2.5848	3.7641
H11	3.9296	2.6058	2.1286	1.0899	2.1604	4.5211	4.5338	4.1770	3.0465	2.4876		1.7504	3.0716	2.5207	2.5038
H12	3.9296	2.6058	2.1286	1.0899	2.1604	4.5211	4.1770	4.5338	2.4876	3.0465	1.7504		2.5207	3.0716	2.5038
H13	5.0444	4.0822	2.7873	2.1719	1.0897	5.9745	4.9957	5.2993	2.5848	3.1290	3.0716	2.5207		1.7599	1.7579
H14	5.0444	4.0822	2.7873	2.1719	1.0897	5.9745	5.2993	4.9957	3.1290	2.5848	2.5207	3.0716	1.7599		1.7579
H15	5.7744	4.5484	3.4670	2.1683	1.0879	6.5678	6.0141	6.0141	3.7641	3.7641	2.5038	2.5038	1.7579	1.7579

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.410	O2	C1	H6	107.509
O2	C1	H7	111.401	O2	C1	H8	111.401
O2	C3	C4	109.171	O2	C3	H9	109.933
O2	C3	H10	109.933	C3	C4	C5	112.040
C3	C4	H11	108.564	C3	C4	H12	108.564
C4	C3	H9	110.304	C4	C3	H10	110.304
C4	C5	H13	111.271	C4	C5	H14	111.271
C4	C5	H15	111.084	C5	C4	H11	110.334
C5	C4	H12	110.334	H6	C1	H7	109.042
H6	C1	H8	109.042	H7	C1	H8	108.396
H9	C3	H10	107.179	H11	C4	H12	106.841
H13	C5	H14	107.712	H13	C5	H15	107.663
H14	C5	H15	107.663

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

using model chemistry: B2PLYP=FULLultrafine/Def2TZVPP

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/Def2TZVPP

States and conformations

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