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	hartrees
Energy at 0K	-233.436114
Energy at 298.15K
HF Energy	-232.200075
Nuclear repulsion energy	188.495977

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3144	3023
2	A'	3128	3008
3	A'	3062	2944
4	A'	3043	2926
5	A'	2992	2877
6	A'	2965	2850
7	A'	1546	1486
8	A'	1522	1463
9	A'	1519	1461
10	A'	1505	1447
11	A'	1492	1435
12	A'	1450	1394
13	A'	1429	1374
14	A'	1344	1292
15	A'	1245	1197
16	A'	1181	1136
17	A'	1139	1095
18	A'	1079	1038
19	A'	999	961
20	A'	918	883
21	A'	443	426
22	A'	410	395
23	A'	192	184
24	A"	3125	3005
25	A"	3102	2983
26	A"	3045	2928
27	A"	2999	2884
28	A"	1512	1454
29	A"	1493	1435
30	A"	1323	1272
31	A"	1283	1233
32	A"	1216	1169
33	A"	1182	1136
34	A"	910	875
35	A"	776	746
36	A"	241	232
37	A"	229	220
38	A"	106	102
39	A"	90	86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.302	0.693	0.000
O2	-1.278	-0.281	0.000
C3	0.000	0.327	0.000
C4	1.059	-0.766	0.000
C5	2.478	-0.189	0.000
H6	-3.257	0.159	0.000
H7	-2.248	1.335	0.895
H8	-2.248	1.335	-0.895
H9	0.119	0.970	0.892
H10	0.119	0.970	-0.892
H11	0.903	-1.398	-0.884
H12	0.903	-1.398	0.884
H13	2.649	0.434	0.888
H14	2.649	0.434	-0.888
H15	3.228	-0.988	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4129	2.3311	3.6639	4.8608	1.0938	1.1029	1.1029	2.5948	2.5948	3.9275	3.9275	5.0368	5.0368	5.7803
O2	1.4129		1.4154	2.3870	3.7576	2.0264	2.0863	2.0863	2.0768	2.0768	2.6052	2.6052	4.0896	4.0896	4.5619
C3	2.3311	1.4154		1.5212	2.5310	3.2609	2.6213	2.6213	1.1063	1.1063	2.1377	2.1377	2.7959	2.7959	3.4857
C4	3.6639	2.3870	1.5212		1.5319	4.4133	4.0186	4.0186	2.1662	2.1662	1.0976	1.0976	2.1808	2.1808	2.1809
C5	4.8608	3.7576	2.5310	1.5319		5.7451	5.0455	5.0455	2.7757	2.7757	2.1733	2.1733	1.0977	1.0977	1.0962
H6	1.0938	2.0264	3.2609	4.4133	5.7451		1.7896	1.7896	3.5842	3.5842	4.5283	4.5283	5.9783	5.9783	6.5855
H7	1.1029	2.0863	2.6213	4.0186	5.0455	1.7896		1.7899	2.3946	2.9878	4.5344	4.1710	4.9792	5.2886	6.0156
H8	1.1029	2.0863	2.6213	4.0186	5.0455	1.7896	1.7899		2.9878	2.3946	4.1710	4.5344	5.2886	4.9792	6.0156
H9	2.5948	2.0768	1.1063	2.1662	2.7757	3.5842	2.3946	2.9878		1.7837	3.0619	2.4945	2.5865	3.1395	3.7815
H10	2.5948	2.0768	1.1063	2.1662	2.7757	3.5842	2.9878	2.3946	1.7837		2.4945	3.0619	3.1395	2.5865	3.7815
H11	3.9275	2.6052	2.1377	1.0976	2.1733	4.5283	4.5344	4.1710	3.0619	2.4945		1.7675	3.0890	2.5307	2.5212
H12	3.9275	2.6052	2.1377	1.0976	2.1733	4.5283	4.1710	4.5344	2.4945	3.0619	1.7675		2.5307	3.0890	2.5212
H13	5.0368	4.0896	2.7959	2.1808	1.0977	5.9783	4.9792	5.2886	2.5865	3.1395	3.0890	2.5307		1.7751	1.7735
H14	5.0368	4.0896	2.7959	2.1808	1.0977	5.9783	5.2886	4.9792	3.1395	2.5865	2.5307	3.0890	1.7751		1.7735
H15	5.7803	4.5619	3.4857	2.1809	1.0962	6.5855	6.0156	6.0156	3.7815	3.7815	2.5212	2.5212	1.7735	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.016	O2	C1	H6	107.192
O2	C1	H7	111.452	O2	C1	H8	111.452
O2	C3	C4	108.699	O2	C3	H9	110.286
O2	C3	H10	110.286	C3	C4	C5	111.991
C3	C4	H11	108.337	C3	C4	H12	108.337
C4	C3	H9	110.062	C4	C3	H10	110.062
C4	C5	H13	110.982	C4	C5	H14	110.982
C4	C5	H15	111.079	C5	C4	H11	110.387
C5	C4	H12	110.387	H6	C1	H7	109.109
H6	C1	H8	109.109	H7	C1	H8	108.477
H9	C3	H10	107.443	H11	C4	H12	107.248
H13	C5	H14	107.908	H13	C5	H15	107.873
H14	C5	H15	107.873

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

using model chemistry: MP4=FULL/6-311G**

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: MP4=FULL/6-311G**

States and conformations

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