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	hartrees
Energy at 0K	-233.117122
Energy at 298.15K
HF Energy	-233.165119
Nuclear repulsion energy	187.986337

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3033	27.77
2	A'	3133	3013	33.54
3	A'	3066	2949	25.37
4	A'	3049	2933	29.86
5	A'	3000	2885	80.69
6	A'	2975	2861	44.29
7	A'	1511	1454	4.41
8	A'	1496	1439	3.38
9	A'	1489	1432	5.92
10	A'	1482	1425	2.15
11	A'	1461	1406	0.07
12	A'	1416	1362	15.64
13	A'	1403	1350	1.69
14	A'	1324	1274	3.44
15	A'	1223	1177	26.34
16	A'	1158	1114	124.89
17	A'	1123	1080	40.93
18	A'	1066	1026	2.58
19	A'	976	939	22.59
20	A'	909	874	6.33
21	A'	438	422	0.59
22	A'	410	394	3.18
23	A'	194	186	1.34
24	A"	3127	3008	63.49
25	A"	3104	2986	0.63
26	A"	3055	2938	55.65
27	A"	3010	2895	55.45
28	A"	1489	1432	6.33
29	A"	1476	1419	7.06
30	A"	1310	1260	0.25
31	A"	1263	1214	1.42
32	A"	1190	1144	5.11
33	A"	1162	1117	0.48
34	A"	897	863	1.16
35	A"	761	732	1.11
36	A"	238	229	1.19
37	A"	226	217	2.24
38	A"	107	103	1.24
39	A"	105	101	2.00

Atom	x (Å)	y (Å)	z (Å)
C1	-2.336	0.632	0.000
O2	-1.274	-0.306	0.000
C3	0.000	0.327	0.000
C4	1.084	-0.738	0.000
C5	2.488	-0.128	0.000
H6	-3.272	0.064	0.000
H7	-2.301	1.275	0.896
H8	-2.301	1.275	-0.896
H9	0.095	0.975	0.892
H10	0.095	0.975	-0.892
H11	0.947	-1.378	-0.883
H12	0.947	-1.378	0.883
H13	2.651	0.499	0.888
H14	2.651	0.499	-0.888
H15	3.257	-0.911	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4171	2.3558	3.6845	4.8837	1.0953	1.1040	1.1040	2.6119	2.6119	3.9494	3.9494	5.0674	5.0674	5.8021
O2	1.4171		1.4223	2.3974	3.7664	2.0326	2.0883	2.0883	2.0762	2.0762	2.6194	2.6194	4.1041	4.1041	4.5712
C3	2.3558	1.4223		1.5198	2.5295	3.2829	2.6457	2.6457	1.1069	1.1069	2.1406	2.1406	2.8014	2.8014	3.4845
C4	3.6845	2.3974	1.5198		1.5310	4.4299	4.0399	4.0399	2.1704	2.1704	1.0992	1.0992	2.1854	2.1854	2.1797
C5	4.8837	3.7664	2.5295	1.5310		5.7639	5.0708	5.0708	2.7823	2.7823	2.1720	2.1720	1.0995	1.0995	1.0977
H6	1.0953	2.0326	3.2829	4.4299	5.7639		1.7929	1.7929	3.6006	3.6006	4.5457	4.5457	6.0056	6.0056	6.6020
H7	1.1040	2.0883	2.6457	4.0399	5.0708	1.7929		1.7928	2.4148	3.0049	4.5563	4.1942	5.0130	5.3212	6.0400
H8	1.1040	2.0883	2.6457	4.0399	5.0708	1.7929	1.7928		3.0049	2.4148	4.1942	4.5563	5.3212	5.0130	6.0400
H9	2.6119	2.0762	1.1069	2.1704	2.7823	3.6006	2.4148	3.0049		1.7837	3.0683	2.5025	2.6003	3.1513	3.7888
H10	2.6119	2.0762	1.1069	2.1704	2.7823	3.6006	3.0049	2.4148	1.7837		2.5025	3.0683	3.1513	2.6003	3.7888
H11	3.9494	2.6194	2.1406	1.0992	2.1720	4.5457	4.5563	4.1942	3.0683	2.5025		1.7670	3.0929	2.5351	2.5167
H12	3.9494	2.6194	2.1406	1.0992	2.1720	4.5457	4.1942	4.5563	2.5025	3.0683	1.7670		2.5351	3.0929	2.5167
H13	5.0674	4.1041	2.8014	2.1854	1.0995	6.0056	5.0130	5.3212	2.6003	3.1513	3.0929	2.5351		1.7766	1.7737
H14	5.0674	4.1041	2.8014	2.1854	1.0995	6.0056	5.3212	5.0130	3.1513	2.6003	2.5351	3.0929	1.7766		1.7737
H15	5.8021	4.5712	3.4845	2.1797	1.0977	6.6020	6.0400	6.0400	3.7888	3.7888	2.5167	2.5167	1.7737	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.131	O2	C1	H6	107.304
O2	C1	H7	111.244	O2	C1	H8	111.244
O2	C3	C4	109.104	O2	C3	H9	109.724
O2	C3	H10	109.724	C3	C4	C5	112.021
C3	C4	H11	108.576	C3	C4	H12	108.576
C4	C3	H9	110.455	C4	C3	H10	110.455
C4	C5	H13	111.303	C4	C5	H14	111.303
C4	C5	H15	110.959	C5	C4	H11	110.264
C5	C4	H12	110.264	H6	C1	H7	109.217
H6	C1	H8	109.217	H7	C1	H8	108.575
H9	C3	H10	107.361	H11	C4	H12	106.986
H13	C5	H14	107.786	H13	C5	H15	107.659
H14	C5	H15	107.659

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

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

States and conformations

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