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	hartrees
Energy at 0K	-232.861703
Energy at 298.15K
HF Energy	-232.168148
Nuclear repulsion energy	189.632264

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3180	2994	27.22
2	A'	3178	2993	24.78
3	A'	3110	2928	18.40
4	A'	3095	2915	20.40
5	A'	3045	2868	54.80
6	A'	3019	2843	31.65
7	A'	1575	1483	1.92
8	A'	1556	1465	8.84
9	A'	1554	1463	2.90
10	A'	1539	1449	0.73
11	A'	1523	1434	0.21
12	A'	1474	1388	24.31
13	A'	1456	1371	2.31
14	A'	1371	1291	3.70
15	A'	1276	1201	60.45
16	A'	1221	1150	109.17
17	A'	1162	1094	7.61
18	A'	1098	1034	3.28
19	A'	1028	968	19.29
20	A'	936	881	5.58
21	A'	453	426	0.65
22	A'	419	395	2.77
23	A'	195	183	1.39
24	A"	3175	2989	46.06
25	A"	3151	2967	2.61
26	A"	3098	2917	50.18
27	A"	3051	2873	47.82
28	A"	1549	1459	5.76
29	A"	1537	1447	5.48
30	A"	1360	1281	0.23
31	A"	1310	1233	2.18
32	A"	1234	1162	4.72
33	A"	1206	1136	0.18
34	A"	927	873	1.61
35	A"	781	736	1.26
36	A"	252	238	2.76
37	A"	246	231	0.74
38	A"	123	116	1.86
39	A"	108	102	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-2.297	0.667	0.000
O2	-1.265	-0.280	0.000
C3	0.000	0.328	0.000
C4	1.057	-0.757	0.000
C5	2.465	-0.172	0.000
H6	-3.241	0.125	0.000
H7	-2.259	1.310	0.887
H8	-2.259	1.310	-0.887
H9	0.117	0.972	0.883
H10	0.117	0.972	-0.883
H11	0.905	-1.388	-0.877
H12	0.905	-1.388	0.877
H13	2.634	0.448	0.882
H14	2.634	0.448	-0.882
H15	3.218	-0.960	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4008	2.3217	3.6433	4.8347	1.0888	1.0965	1.0965	2.5879	2.5879	3.9042	3.9042	5.0133	5.0133	5.7494
O2	1.4008		1.4032	2.3701	3.7309	2.0177	2.0746	2.0746	2.0629	2.0629	2.5892	2.5892	4.0627	4.0627	4.5336
C3	2.3217	1.4032		1.5141	2.5148	3.2476	2.6180	2.6180	1.0994	1.0994	2.1287	2.1287	2.7799	2.7799	3.4657
C4	3.6433	2.3701	1.5141		1.5241	4.3877	4.0063	4.0063	2.1567	2.1567	1.0914	1.0914	2.1714	2.1714	2.1702
C5	4.8347	3.7309	2.5148	1.5241		5.7136	5.0292	5.0292	2.7572	2.7572	2.1633	2.1633	1.0913	1.0913	1.0898
H6	1.0888	2.0177	3.2476	4.3877	5.7136		1.7766	1.7766	3.5737	3.5737	4.5000	4.5000	5.9495	5.9495	6.5494
H7	1.0965	2.0746	2.6180	4.0063	5.0292	1.7766		1.7749	2.3991	2.9818	4.5166	4.1577	4.9675	5.2731	5.9941
H8	1.0965	2.0746	2.6180	4.0063	5.0292	1.7766	1.7749		2.9818	2.3991	4.1577	4.5166	5.2731	4.9675	5.9941
H9	2.5879	2.0629	1.0994	2.1567	2.7572	3.5737	2.3991	2.9818		1.7667	3.0477	2.4878	2.5709	3.1184	3.7587
H10	2.5879	2.0629	1.0994	2.1567	2.7572	3.5737	2.9818	2.3991	1.7667		2.4878	3.0477	3.1184	2.5709	3.7587
H11	3.9042	2.5892	2.1287	1.0914	2.1633	4.5000	4.5166	4.1577	3.0477	2.4878		1.7542	3.0747	2.5221	2.5102
H12	3.9042	2.5892	2.1287	1.0914	2.1633	4.5000	4.1577	4.5166	2.4878	3.0477	1.7542		2.5221	3.0747	2.5102
H13	5.0133	4.0627	2.7799	2.1714	1.0913	5.9495	4.9675	5.2731	2.5709	3.1184	3.0747	2.5221		1.7631	1.7612
H14	5.0133	4.0627	2.7799	2.1714	1.0913	5.9495	5.2731	4.9675	3.1184	2.5709	2.5221	3.0747	1.7631		1.7612
H15	5.7494	4.5336	3.4657	2.1702	1.0898	6.5494	5.9941	5.9941	3.7587	3.7587	2.5102	2.5102	1.7612	1.7612

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.782	O2	C1	H6	107.616
O2	C1	H7	111.769	O2	C1	H8	111.769
O2	C3	C4	108.605	O2	C3	H9	110.445
O2	C3	H10	110.445	C3	C4	C5	111.730
C3	C4	H11	108.480	C3	C4	H12	108.480
C4	C3	H9	110.209	C4	C3	H10	110.209
C4	C5	H13	111.170	C4	C5	H14	111.170
C4	C5	H15	111.165	C5	C4	H11	110.517
C5	C4	H12	110.517	H6	C1	H7	108.775
H6	C1	H8	108.775	H7	C1	H8	108.063
H9	C3	H10	106.928	H11	C4	H12	106.964
H13	C5	H14	107.758	H13	C5	H15	107.704
H14	C5	H15	107.704

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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: CCSD=FULL/6-31G(2df,p)

States and conformations

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