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	hartrees
Energy at 0K	-233.527734
Energy at 298.15K
HF Energy	-232.235079
Nuclear repulsion energy	189.759404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	3184	22.83
2	A'	3170	3170	22.71
3	A'	3095	3095	20.46
4	A'	3076	3076	21.07
5	A'	3027	3027	63.10
6	A'	2999	2999	40.39
7	A'	1540	1540	2.93
8	A'	1525	1525	10.54
9	A'	1520	1520	2.77
10	A'	1505	1505	0.91
11	A'	1493	1493	0.15
12	A'	1436	1436	17.59
13	A'	1421	1421	2.51
14	A'	1338	1338	1.86
15	A'	1244	1244	37.81
16	A'	1188	1188	127.00
17	A'	1142	1142	18.54
18	A'	1085	1085	2.97
19	A'	1004	1004	22.21
20	A'	921	921	6.73
21	A'	443	443	0.66
22	A'	410	410	3.09
23	A'	191	191	1.36
24	A"	3163	3163	41.74
25	A"	3141	3141	0.95
26	A"	3090	3090	45.00
27	A"	3039	3039	48.94
28	A"	1517	1517	7.38
29	A"	1511	1511	7.46
30	A"	1333	1333	0.27
31	A"	1282	1282	1.74
32	A"	1210	1210	5.39
33	A"	1185	1185	0.10
34	A"	911	911	1.37
35	A"	773	773	1.21
36	A"	244	244	2.67
37	A"	231	231	0.61
38	A"	110	110	1.92
39	A"	106	106	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-2.298	0.662	0.000
O2	-1.269	-0.299	0.000
C3	0.000	0.316	0.000
C4	1.066	-0.752	0.000
C5	2.460	-0.145	0.000
H6	-3.241	0.130	0.000
H7	-2.244	1.298	0.886
H8	-2.244	1.298	-0.886
H9	0.106	0.957	0.883
H10	0.106	0.957	-0.883
H11	0.925	-1.383	-0.875
H12	0.925	-1.383	0.875
H13	2.615	0.476	0.879
H14	2.615	0.476	-0.879
H15	3.223	-0.917	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4080	2.3237	3.6489	4.8254	1.0834	1.0921	1.0921	2.5774	2.5774	3.9156	3.9156	4.9941	4.9941	5.7423
O2	1.4080		1.4101	2.3785	3.7319	2.0186	2.0709	2.0709	2.0607	2.0607	2.5986	2.5986	4.0568	4.0568	4.5344
C3	2.3237	1.4101		1.5089	2.5025	3.2467	2.6054	2.6054	1.0960	1.0960	2.1226	2.1226	2.7633	2.7633	3.4509
C4	3.6489	2.3785	1.5089		1.5202	4.3967	3.9935	3.9935	2.1498	2.1498	1.0877	1.0877	2.1635	2.1635	2.1635
C5	4.8254	3.7319	2.5025	1.5202		5.7078	4.9998	4.9998	2.7448	2.7448	2.1570	2.1570	1.0875	1.0875	1.0856
H6	1.0834	2.0186	3.2467	4.3967	5.7078		1.7732	1.7732	3.5591	3.5591	4.5179	4.5179	5.9320	5.9320	6.5488
H7	1.0921	2.0709	2.6054	3.9935	4.9998	1.7732		1.7724	2.3750	2.9614	4.5093	4.1511	4.9284	5.2350	5.9656
H8	1.0921	2.0709	2.6054	3.9935	4.9998	1.7732	1.7724		2.9614	2.3750	4.1511	4.5093	5.2350	4.9284	5.9656
H9	2.5774	2.0607	1.0960	2.1498	2.7448	3.5591	2.3750	2.9614		1.7655	3.0386	2.4785	2.5546	3.1031	3.7427
H10	2.5774	2.0607	1.0960	2.1498	2.7448	3.5591	2.9614	2.3750	1.7655		2.4785	3.0386	3.1031	2.5546	3.7427
H11	3.9156	2.5986	2.1226	1.0877	2.1570	4.5179	4.5093	4.1511	3.0386	2.4785		1.7504	3.0639	2.5121	2.5029
H12	3.9156	2.5986	2.1226	1.0877	2.1570	4.5179	4.1511	4.5093	2.4785	3.0386	1.7504		2.5121	3.0639	2.5029
H13	4.9941	4.0568	2.7633	2.1635	1.0875	5.9320	4.9284	5.2350	2.5546	3.1031	3.0639	2.5121		1.7578	1.7560
H14	4.9941	4.0568	2.7633	2.1635	1.0875	5.9320	5.2350	4.9284	3.1031	2.5546	2.5121	3.0639	1.7578		1.7560
H15	5.7423	4.5344	3.4509	2.1635	1.0856	6.5488	5.9656	5.9656	3.7427	3.7427	2.5029	2.5029	1.7560	1.7560

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.087	O2	C1	H6	107.519
O2	C1	H7	111.225	O2	C1	H8	111.225
O2	C3	C4	109.091	O2	C3	H9	109.996
O2	C3	H10	109.996	C3	C4	C5	111.411
C3	C4	H11	108.574	C3	C4	H12	108.574
C4	C3	H9	110.224	C4	C3	H10	110.224
C4	C5	H13	111.038	C4	C5	H14	111.038
C4	C5	H15	111.153	C5	C4	H11	110.502
C5	C4	H12	110.502	H6	C1	H7	109.180
H6	C1	H8	109.180	H7	C1	H8	108.474
H9	C3	H10	107.296	H11	C4	H12	107.148
H13	C5	H14	107.835	H13	C5	H15	107.812
H14	C5	H15	107.812

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

using model chemistry: MP2=FULL/Def2TZVPP

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: MP2=FULL/Def2TZVPP

States and conformations

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