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	hartrees
Energy at 0K	-231.341876
Energy at 298.15K
HF Energy	-233.159477
Nuclear repulsion energy	188.367232

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3177	3177	29.46
2	A'	3154	3154	34.74
3	A'	3086	3086	26.59
4	A'	3071	3071	32.29
5	A'	3023	3023	84.41
6	A'	2995	2995	47.22
7	A'	1552	1552	2.43
8	A'	1535	1535	7.17
9	A'	1530	1530	6.27
10	A'	1521	1521	1.93
11	A'	1499	1499	0.26
12	A'	1448	1448	22.13
13	A'	1441	1441	1.35
14	A'	1353	1353	3.91
15	A'	1242	1242	33.52
16	A'	1173	1173	126.20
17	A'	1140	1140	33.78
18	A'	1070	1070	2.90
19	A'	981	981	25.93
20	A'	921	921	6.38
21	A'	439	439	0.64
22	A'	411	411	3.48
23	A'	194	194	1.59
24	A"	3148	3148	66.02
25	A"	3125	3125	1.30
26	A"	3078	3078	60.39
27	A"	3030	3030	61.24
28	A"	1528	1528	8.05
29	A"	1514	1514	6.88
30	A"	1331	1331	0.18
31	A"	1284	1284	1.49
32	A"	1212	1212	6.90
33	A"	1182	1182	0.55
34	A"	915	915	1.57
35	A"	776	776	0.91
36	A"	240	240	1.75
37	A"	232	232	2.61
38	A"	111	111	2.39
39	A"	103	103	1.92

Atom	x (Å)	y (Å)	z (Å)
C1	-2.341	0.616	0.000
O2	-1.268	-0.308	0.000
C3	0.000	0.331	0.000
C4	1.086	-0.730	0.000
C5	2.489	-0.120	0.000
H6	-3.263	0.036	0.000
H7	-2.317	1.255	0.892
H8	-2.317	1.255	-0.892
H9	0.094	0.976	0.887
H10	0.094	0.976	-0.887
H11	0.949	-1.366	-0.878
H12	0.949	-1.366	0.878
H13	2.650	0.504	0.883
H14	2.650	0.504	-0.883
H15	3.254	-0.898	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4153	2.3584	3.6820	4.8854	1.0889	1.0976	1.0976	2.6164	2.6164	3.9404	3.9404	5.0702	5.0702	5.7960
O2	1.4153		1.4200	2.3921	3.7616	2.0243	2.0824	2.0824	2.0711	2.0711	2.6097	2.6097	4.0980	4.0980	4.5604
C3	2.3584	1.4200		1.5183	2.5291	3.2765	2.6489	2.6489	1.1009	1.1009	2.1339	2.1339	2.7989	2.7989	3.4781
C4	3.6820	2.3921	1.5183		1.5293	4.4164	4.0393	4.0393	2.1637	2.1637	1.0933	1.0933	2.1789	2.1789	2.1739
C5	4.8854	3.7616	2.5291	1.5293		5.7539	5.0772	5.0772	2.7791	2.7791	2.1665	2.1665	1.0931	1.0931	1.0914
H6	1.0889	2.0243	3.2765	4.4164	5.7539		1.7821	1.7821	3.5970	3.5970	4.5260	4.5260	5.9973	5.9973	6.5835
H7	1.0976	2.0824	2.6489	4.0393	5.0772	1.7821		1.7833	2.4266	3.0089	4.5468	4.1881	5.0237	5.3279	6.0384
H8	1.0976	2.0824	2.6489	4.0393	5.0772	1.7821	1.7833		3.0089	2.4266	4.1881	4.5468	5.3279	5.0237	6.0384
H9	2.6164	2.0711	1.1009	2.1637	2.7791	3.5970	2.4266	3.0089		1.7747	3.0553	2.4935	2.5998	3.1453	3.7796
H10	2.6164	2.0711	1.1009	2.1637	2.7791	3.5970	3.0089	2.4266	1.7747		2.4935	3.0553	3.1453	2.5998	3.7796
H11	3.9404	2.6097	2.1339	1.0933	2.1665	4.5260	4.5468	4.1881	3.0553	2.4935		1.7566	3.0810	2.5279	2.5099
H12	3.9404	2.6097	2.1339	1.0933	2.1665	4.5260	4.1881	4.5468	2.4935	3.0553	1.7566		2.5279	3.0810	2.5099
H13	5.0702	4.0980	2.7989	2.1789	1.0931	5.9973	5.0237	5.3279	2.5998	3.1453	3.0810	2.5279		1.7659	1.7634
H14	5.0702	4.0980	2.7989	2.1789	1.0931	5.9973	5.3279	5.0237	3.1453	2.5998	2.5279	3.0810	1.7659		1.7634
H15	5.7960	4.5604	3.4781	2.1739	1.0914	6.5835	6.0384	6.0384	3.7796	3.7796	2.5099	2.5099	1.7634	1.7634

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.565	O2	C1	H6	107.154
O2	C1	H7	111.301	O2	C1	H8	111.301
O2	C3	C4	108.953	O2	C3	H9	109.840
O2	C3	H10	109.840	C3	C4	C5	112.173
C3	C4	H11	108.496	C3	C4	H12	108.496
C4	C3	H9	110.387	C4	C3	H10	110.387
C4	C5	H13	111.299	C4	C5	H14	111.299
C4	C5	H15	110.999	C5	C4	H11	110.301
C5	C4	H12	110.301	H6	C1	H7	109.191
H6	C1	H8	109.191	H7	C1	H8	108.659
H9	C3	H10	107.423	H11	C4	H12	106.907
H13	C5	H14	107.761	H13	C5	H15	107.654
H14	C5	H15	107.654

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

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

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/6-31+G**

States and conformations

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