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	hartrees
Energy at 0K	-233.048127
Energy at 298.15K
HF Energy	-232.154419
Nuclear repulsion energy	187.968959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3154	3026	34.44
2	A'	3142	3014	32.50
3	A'	3071	2946	20.39
4	A'	3053	2929	32.21
5	A'	3002	2881	74.14
6	A'	2976	2855	38.61
7	A'	1535	1472	0.87
8	A'	1509	1448	8.38
9	A'	1508	1446	5.85
10	A'	1493	1432	0.90
11	A'	1485	1425	0.17
12	A'	1445	1386	29.41
13	A'	1422	1364	3.09
14	A'	1338	1284	6.90
15	A'	1247	1197	67.59
16	A'	1199	1150	114.72
17	A'	1139	1093	6.76
18	A'	1086	1042	3.72
19	A'	1014	973	20.82
20	A'	918	881	4.72
21	A'	446	428	0.61
22	A'	413	396	2.87
23	A'	192	184	1.22
24	A"	3135	3008	63.58
25	A"	3112	2986	2.70
26	A"	3056	2932	68.59
27	A"	3011	2889	66.09
28	A"	1498	1438	5.60
29	A"	1486	1425	4.66
30	A"	1317	1264	0.33
31	A"	1274	1222	2.11
32	A"	1209	1160	7.32
33	A"	1176	1129	0.63
34	A"	903	867	1.89
35	A"	770	739	0.70
36	A"	247	237	1.50
37	A"	236	227	2.20
38	A"	115	110	1.43
39	A"	102	98	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-2.310	0.683	0.000
O2	-1.276	-0.277	0.000
C3	0.000	0.333	0.000
C4	1.061	-0.762	0.000
C5	2.484	-0.192	0.000
H6	-3.269	0.138	0.000
H7	-2.268	1.335	0.899
H8	-2.268	1.335	-0.899
H9	0.120	0.985	0.895
H10	0.120	0.985	-0.895
H11	0.901	-1.402	-0.888
H12	0.901	-1.402	0.888
H13	2.663	0.436	0.894
H14	2.663	0.436	-0.894
H15	3.237	-0.999	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4107	2.3367	3.6679	4.8738	1.1023	1.1115	1.1115	2.6077	2.6077	3.9305	3.9305	5.0595	5.0595	5.7971
O2	1.4107		1.4145	2.3871	3.7617	2.0353	2.0948	2.0948	2.0843	2.0843	2.6069	2.6069	4.1023	4.1023	4.5711
C3	2.3367	1.4145		1.5247	2.5391	3.2747	2.6372	2.6372	1.1143	1.1143	2.1472	2.1472	2.8113	2.8113	3.5007
C4	3.6679	2.3871	1.5247		1.5337	4.4224	4.0355	4.0355	2.1773	2.1773	1.1062	1.1062	2.1914	2.1914	2.1894
C5	4.8738	3.7617	2.5391	1.5337		5.7627	5.0715	5.0715	2.7886	2.7886	2.1821	2.1821	1.1064	1.1064	1.1043
H6	1.1023	2.0353	3.2747	4.4224	5.7627		1.8006	1.8006	3.6061	3.6061	4.5332	4.5332	6.0067	6.0067	6.6049
H7	1.1115	2.0948	2.6372	4.0355	5.0715	1.8006		1.7985	2.4132	3.0073	4.5525	4.1870	5.0124	5.3234	6.0466
H8	1.1115	2.0948	2.6372	4.0355	5.0715	1.8006	1.7985		3.0073	2.4132	4.1870	4.5525	5.3234	5.0124	6.0466
H9	2.6077	2.0843	1.1143	2.1773	2.7886	3.6061	2.4132	3.0073		1.7907	3.0806	2.5119	2.6021	3.1577	3.8023
H10	2.6077	2.0843	1.1143	2.1773	2.7886	3.6061	3.0073	2.4132	1.7907		2.5119	3.0806	3.1577	2.6021	3.8023
H11	3.9305	2.6069	2.1472	1.1062	2.1821	4.5332	4.5525	4.1870	3.0806	2.5119		1.7761	3.1079	2.5465	2.5317
H12	3.9305	2.6069	2.1472	1.1062	2.1821	4.5332	4.1870	4.5525	2.5119	3.0806	1.7761		2.5465	3.1079	2.5317
H13	5.0595	4.1023	2.8113	2.1914	1.1064	6.0067	5.0124	5.3234	2.6021	3.1577	3.1079	2.5465		1.7871	1.7853
H14	5.0595	4.1023	2.8113	2.1914	1.1064	6.0067	5.3234	5.0124	3.1577	2.6021	2.5465	3.1079	1.7871		1.7853
H15	5.7971	4.5711	3.5007	2.1894	1.1043	6.6049	6.0466	6.0466	3.8023	3.8023	2.5317	2.5317	1.7853	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.610	O2	C1	H6	107.543
O2	C1	H7	111.764	O2	C1	H8	111.764
O2	C3	C4	108.560	O2	C3	H9	110.459
O2	C3	H10	110.459	C3	C4	C5	112.241
C3	C4	H11	108.356	C3	C4	H12	108.356
C4	C3	H9	110.216	C4	C3	H10	110.216
C4	C5	H13	111.182	C4	C5	H14	111.182
C4	C5	H15	111.143	C5	C4	H11	110.452
C5	C4	H12	110.452	H6	C1	H7	108.848
H6	C1	H8	108.848	H7	C1	H8	108.006
H9	C3	H10	106.932	H11	C4	H12	106.798
H13	C5	H14	107.727	H13	C5	H15	107.719
H14	C5	H15	107.719

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

using model chemistry: QCISD/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: QCISD/cc-pVDZ

States and conformations

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