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	hartrees
Energy at 0K	-233.076280
Energy at 298.15K
HF Energy	-233.058234
Nuclear repulsion energy	186.136114

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	27.78
2	A'	3143	3143	38.27
3	A'	3078	3078	23.18
4	A'	3058	3058	30.47
5	A'	3023	3023	63.14
6	A'	2996	2996	38.04
7	A'	1588	1588	1.95
8	A'	1571	1571	5.44
9	A'	1564	1564	3.56
10	A'	1559	1559	7.62
11	A'	1514	1514	0.68
12	A'	1480	1480	8.64
13	A'	1452	1452	14.96
14	A'	1385	1385	3.95
15	A'	1227	1227	14.25
16	A'	1165	1165	9.10
17	A'	1095	1095	120.17
18	A'	1074	1074	3.27
19	A'	943	943	0.81
20	A'	906	906	21.31
21	A'	429	429	1.10
22	A'	407	407	3.60
23	A'	190	190	2.52
24	A"	3139	3139	76.96
25	A"	3114	3114	0.15
26	A"	3082	3082	68.44
27	A"	3033	3033	58.53
28	A"	1565	1565	7.90
29	A"	1546	1546	7.02
30	A"	1353	1353	0.01
31	A"	1301	1301	0.57
32	A"	1218	1218	4.68
33	A"	1172	1172	0.61
34	A"	941	941	1.90
35	A"	800	800	2.08
36	A"	240	240	0.04
37	A"	222	222	4.98
38	A"	113	113	3.96
39	A"	98	98	1.96

Atom	x (Å)	y (Å)	z (Å)
C1	-2.428	0.461	0.000
O2	-1.251	-0.390	0.000
C3	0.000	0.356	0.000
C4	1.142	-0.654	0.000
C5	2.522	0.024	0.000
H6	-3.287	-0.210	0.000
H7	-2.460	1.099	0.894
H8	-2.460	1.099	-0.894
H9	0.050	1.005	0.890
H10	0.050	1.005	-0.890
H11	1.033	-1.298	-0.880
H12	1.033	-1.298	0.880
H13	2.654	0.657	0.886
H14	2.654	0.657	-0.886
H15	3.324	-0.721	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4519	2.4301	3.7397	4.9693	1.0898	1.0988	1.0988	2.6881	2.6881	3.9808	3.9808	5.1621	5.1621	5.8716
O2	1.4519		1.4565	2.4073	3.7959	2.0438	2.1159	2.1159	2.1042	2.1042	2.6110	2.6110	4.1384	4.1384	4.5865
C3	2.4301	1.4565		1.5246	2.5440	3.3353	2.7206	2.7206	1.1021	1.1021	2.1399	2.1399	2.8139	2.8139	3.4939
C4	3.7397	2.4073	1.5246		1.5382	4.4508	4.1043	4.1043	2.1763	2.1763	1.0960	1.0960	2.1884	2.1884	2.1828
C5	4.9693	3.7959	2.5440	1.5382		5.8138	5.1746	5.1746	2.8048	2.8048	2.1774	2.1774	1.0964	1.0964	1.0945
H6	1.0898	2.0438	3.3353	4.4508	5.8138		1.7879	1.7879	3.6606	3.6606	4.5410	4.5410	6.0686	6.0686	6.6301
H7	1.0988	2.1159	2.7206	4.1043	5.1746	1.7879		1.7872	2.5114	3.0802	4.5930	4.2367	5.1329	5.4327	6.1287
H8	1.0988	2.1159	2.7206	4.1043	5.1746	1.7879	1.7872		3.0802	2.5114	4.2367	4.5930	5.4327	5.1329	6.1287
H9	2.6881	2.1042	1.1021	2.1763	2.8048	3.6606	2.5114	3.0802		1.7797	3.0665	2.5041	2.6273	3.1713	3.8065
H10	2.6881	2.1042	1.1021	2.1763	2.8048	3.6606	3.0802	2.5114	1.7797		2.5041	3.0665	3.1713	2.6273	3.8065
H11	3.9808	2.6110	2.1399	1.0960	2.1774	4.5410	4.5930	4.2367	3.0665	2.5041		1.7602	3.0930	2.5390	2.5205
H12	3.9808	2.6110	2.1399	1.0960	2.1774	4.5410	4.2367	4.5930	2.5041	3.0665	1.7602		2.5390	3.0930	2.5205
H13	5.1621	4.1384	2.8139	2.1884	1.0964	6.0686	5.1329	5.4327	2.6273	3.1713	3.0930	2.5390		1.7724	1.7697
H14	5.1621	4.1384	2.8139	2.1884	1.0964	6.0686	5.4327	5.1329	3.1713	2.6273	2.5390	3.0930	1.7724		1.7697
H15	5.8716	4.5865	3.4939	2.1828	1.0945	6.6301	6.1287	6.1287	3.8065	3.8065	2.5205	2.5205	1.7697	1.7697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	113.345	O2	C1	H6	106.170
O2	C1	H7	111.347	O2	C1	H8	111.347
O2	C3	C4	107.684	O2	C3	H9	109.877
O2	C3	H10	109.877	C3	C4	C5	112.323
C3	C4	H11	108.376	C3	C4	H12	108.376
C4	C3	H9	110.864	C4	C3	H10	110.864
C4	C5	H13	111.219	C4	C5	H14	111.219
C4	C5	H15	110.889	C5	C4	H11	110.371
C5	C4	H12	110.371	H6	C1	H7	109.556
H6	C1	H8	109.556	H7	C1	H8	108.824
H9	C3	H10	107.681	H11	C4	H12	106.838
H13	C5	H14	107.849	H13	C5	H15	107.753
H14	C5	H15	107.753

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

using model chemistry: B2PLYP=FULL/6-31G

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/6-31G

States and conformations

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