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	hartrees
Energy at 0K	-233.098502
Energy at 298.15K
HF Energy	-231.860458
Nuclear repulsion energy	186.228406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3007	28.62
2	A'	3146	2995	29.55
3	A'	3100	2951	16.12
4	A'	3073	2925	21.13
5	A'	3021	2876	57.58
6	A'	3003	2859	29.06
7	A'	1614	1536	0.44
8	A'	1598	1521	12.80
9	A'	1591	1515	3.21
10	A'	1578	1502	3.25
11	A'	1529	1456	2.21
12	A'	1484	1413	10.98
13	A'	1445	1375	22.18
14	A'	1380	1314	2.18
15	A'	1223	1164	16.28
16	A'	1154	1099	3.57
17	A'	1104	1051	112.30
18	A'	1039	989	0.25
19	A'	930	885	1.82
20	A'	909	866	19.06
21	A'	426	405	1.27
22	A'	407	388	3.28
23	A'	186	177	2.48
24	A"	3153	3001	51.62
25	A"	3124	2974	2.66
26	A"	3060	2913	66.93
27	A"	3033	2887	54.85
28	A"	1590	1514	8.51
29	A"	1573	1498	6.23
30	A"	1370	1305	0.05
31	A"	1308	1245	0.52
32	A"	1219	1161	2.71
33	A"	1174	1118	0.24
34	A"	953	907	2.17
35	A"	804	766	2.98
36	A"	248	236	0.86
37	A"	241	229	3.07
38	A"	122	117	3.99
39	A"	100	96	1.27

Atom	x (Å)	y (Å)	z (Å)
C1	-2.410	0.492	0.000
O2	-1.251	-0.391	0.000
C3	0.000	0.360	0.000
C4	1.129	-0.672	0.000
C5	2.516	0.003	0.000
H6	-3.286	-0.156	0.000
H7	-2.435	1.135	0.890
H8	-2.435	1.135	-0.890
H9	0.070	1.005	0.889
H10	0.070	1.005	-0.889
H11	1.010	-1.306	-0.883
H12	1.010	-1.306	0.883
H13	2.639	0.633	0.887
H14	2.639	0.633	-0.887
H15	3.313	-0.745	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4569	2.4134	3.7258	4.9500	1.0902	1.0985	1.0985	2.6836	2.6836	3.9636	3.9636	5.1285	5.1285	5.8546
O2	1.4569		1.4596	2.3972	3.7879	2.0486	2.1268	2.1268	2.1176	2.1176	2.5944	2.5944	4.1197	4.1197	4.5775
C3	2.4134	1.4596		1.5302	2.5412	3.3267	2.7057	2.7057	1.1003	1.1003	2.1394	2.1394	2.7977	2.7977	3.4921
C4	3.7258	2.3972	1.5302		1.5424	4.4458	4.0942	4.0942	2.1738	2.1738	1.0933	1.0933	2.1839	2.1839	2.1844
C5	4.9500	3.7879	2.5412	1.5424		5.8045	5.1559	5.1559	2.7888	2.7888	2.1821	2.1821	1.0945	1.0945	1.0930
H6	1.0902	2.0486	3.3267	4.4458	5.8045		1.7847	1.7847	3.6608	3.6608	4.5346	4.5346	6.0435	6.0435	6.6251
H7	1.0985	2.1268	2.7057	4.0942	5.1559	1.7847		1.7802	2.5079	3.0750	4.5795	4.2225	5.0989	5.3997	6.1122
H8	1.0985	2.1268	2.7057	4.0942	5.1559	1.7847	1.7802		3.0750	2.5079	4.2225	4.5795	5.3997	5.0989	6.1122
H9	2.6836	2.1176	1.1003	2.1738	2.7888	3.6608	2.5079	3.0750		1.7785	3.0601	2.4950	2.5964	3.1458	3.7905
H10	2.6836	2.1176	1.1003	2.1738	2.7888	3.6608	3.0750	2.5079	1.7785		2.4950	3.0601	3.1458	2.5964	3.7905
H11	3.9636	2.5944	2.1394	1.0933	2.1821	4.5346	4.5795	4.2225	3.0601	2.4950		1.7652	3.0895	2.5325	2.5287
H12	3.9636	2.5944	2.1394	1.0933	2.1821	4.5346	4.2225	4.5795	2.4950	3.0601	1.7652		2.5325	3.0895	2.5287
H13	5.1285	4.1197	2.7977	2.1839	1.0945	6.0435	5.0989	5.3997	2.5964	3.1458	3.0895	2.5325		1.7739	1.7715
H14	5.1285	4.1197	2.7977	2.1839	1.0945	6.0435	5.3997	5.0989	3.1458	2.5964	2.5325	3.0895	1.7739		1.7715
H15	5.8546	4.5775	3.4921	2.1844	1.0930	6.6251	6.1122	6.1122	3.7905	3.7905	2.5287	2.5287	1.7715	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.688	O2	C1	H6	106.194
O2	C1	H7	111.902	O2	C1	H8	111.902
O2	C3	C4	106.577	O2	C3	H9	110.847
O2	C3	H10	110.847	C3	C4	C5	111.590
C3	C4	H11	108.115	C3	C4	H12	108.115
C4	C3	H9	110.382	C4	C3	H10	110.382
C4	C5	H13	110.683	C4	C5	H14	110.683
C4	C5	H15	110.806	C5	C4	H11	110.609
C5	C4	H12	110.609	H6	C1	H7	109.266
H6	C1	H8	109.266	H7	C1	H8	108.257
H9	C3	H10	107.829	H11	C4	H12	107.666
H13	C5	H14	108.260	H13	C5	H15	108.155
H14	C5	H15	108.155

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

using model chemistry: B2PLYP=FULL/3-21G

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/3-21G

States and conformations

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