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	hartrees
Energy at 0K	-233.077823
Energy at 298.15K
HF Energy	-233.226893
Nuclear repulsion energy	189.164447

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3002	29.67
2	A'	3126	2988	32.37
3	A'	3066	2930	28.09
4	A'	3054	2919	23.60
5	A'	2999	2867	75.49
6	A'	2972	2841	42.04
7	A'	1544	1476	3.04
8	A'	1526	1459	7.38
9	A'	1521	1454	4.36
10	A'	1510	1443	1.90
11	A'	1492	1426	0.43
12	A'	1438	1375	18.88
13	A'	1427	1364	1.32
14	A'	1348	1288	2.72
15	A'	1240	1185	30.97
16	A'	1171	1119	134.12
17	A'	1137	1087	30.73
18	A'	1067	1020	3.03
19	A'	986	943	22.57
20	A'	918	877	6.10
21	A'	440	420	0.61
22	A'	410	392	2.97
23	A'	193	185	1.27
24	A"	3119	2981	60.38
25	A"	3093	2957	2.17
26	A"	3042	2908	59.50
27	A"	2996	2863	58.09
28	A"	1520	1452	6.79
29	A"	1505	1439	6.28
30	A"	1329	1271	0.30
31	A"	1281	1225	1.72
32	A"	1210	1157	6.01
33	A"	1181	1129	0.34
34	A"	912	871	1.53
35	A"	774	740	1.35
36	A"	244	233	0.70
37	A"	232	222	2.59
38	A"	113	108	1.94
39	A"	104	100	1.07

Atom	x (Å)	y (Å)	z (Å)
C1	-2.322	0.634	0.000
O2	-1.267	-0.299	0.000
C3	0.000	0.326	0.000
C4	1.076	-0.737	0.000
C5	2.476	-0.137	0.000
H6	-3.253	0.075	0.000
H7	-2.292	1.274	0.887
H8	-2.292	1.274	-0.887
H9	0.102	0.970	0.883
H10	0.102	0.970	-0.883
H11	0.936	-1.372	-0.875
H12	0.936	-1.372	0.875
H13	2.639	0.485	0.879
H14	2.639	0.485	-0.879
H15	3.236	-0.914	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4080	2.3424	3.6644	4.8596	1.0856	1.0945	1.0945	2.6014	2.6014	3.9244	3.9244	5.0408	5.0408	5.7699
O2	1.4080		1.4124	2.3837	3.7464	2.0207	2.0761	2.0761	2.0642	2.0642	2.6017	2.6017	4.0797	4.0797	4.5450
C3	2.3424	1.4124		1.5129	2.5189	3.2624	2.6340	2.6340	1.0975	1.0975	2.1267	2.1267	2.7864	2.7864	3.4658
C4	3.6644	2.3837	1.5129		1.5235	4.4044	4.0219	4.0219	2.1550	2.1550	1.0893	1.0893	2.1706	2.1706	2.1674
C5	4.8596	3.7464	2.5189	1.5235		5.7327	5.0507	5.0507	2.7644	2.7644	2.1592	2.1592	1.0893	1.0893	1.0875
H6	1.0856	2.0207	3.2624	4.4044	5.7327		1.7745	1.7745	3.5823	3.5823	4.5169	4.5169	5.9713	5.9713	6.5640
H7	1.0945	2.0761	2.6340	4.0219	5.0507	1.7745		1.7743	2.4127	2.9923	4.5300	4.1734	4.9936	5.2969	6.0112
H8	1.0945	2.0761	2.6340	4.0219	5.0507	1.7745	1.7743		2.9923	2.4127	4.1734	4.5300	5.2969	4.9936	6.0112
H9	2.6014	2.0642	1.0975	2.1550	2.7644	3.5823	2.4127	2.9923		1.7658	3.0442	2.4856	2.5834	3.1273	3.7624
H10	2.6014	2.0642	1.0975	2.1550	2.7644	3.5823	2.9923	2.4127	1.7658		2.4856	3.0442	3.1273	2.5834	3.7624
H11	3.9244	2.6017	2.1267	1.0893	2.1592	4.5169	4.5300	4.1734	3.0442	2.4856		1.7493	3.0700	2.5195	2.5031
H12	3.9244	2.6017	2.1267	1.0893	2.1592	4.5169	4.1734	4.5300	2.4856	3.0442	1.7493		2.5195	3.0700	2.5031
H13	5.0408	4.0797	2.7864	2.1706	1.0893	5.9713	4.9936	5.2969	2.5834	3.1273	3.0700	2.5195		1.7590	1.7573
H14	5.0408	4.0797	2.7864	2.1706	1.0893	5.9713	5.2969	4.9936	3.1273	2.5834	2.5195	3.0700	1.7590		1.7573
H15	5.7699	4.5450	3.4658	2.1674	1.0875	6.5640	6.0112	6.0112	3.7624	3.7624	2.5031	2.5031	1.7573	1.7573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.308	O2	C1	H6	107.558
O2	C1	H7	111.500	O2	C1	H8	111.500
O2	C3	C4	109.099	O2	C3	H9	110.027
O2	C3	H10	110.027	C3	C4	C5	112.110
C3	C4	H11	108.522	C3	C4	H12	108.522
C4	C3	H9	110.274	C4	C3	H10	110.274
C4	C5	H13	111.263	C4	C5	H14	111.263
C4	C5	H15	111.125	C5	C4	H11	110.350
C5	C4	H12	110.350	H6	C1	H7	108.964
H6	C1	H8	108.964	H7	C1	H8	108.298
H9	C3	H10	107.124	H11	C4	H12	106.817
H13	C5	H14	107.680	H13	C5	H15	107.666
H14	C5	H15	107.666

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

using model chemistry: B2PLYP=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

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