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	hartrees
Energy at 0K	-233.690850
Energy at 298.15K
HF Energy	-232.166629
Nuclear repulsion energy	187.071503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3120	3003
2	A'	3098	2982
3	A'	3030	2916
4	A'	3013	2900
5	A'	2970	2859
6	A'	2945	2834
7	A'	1502	1445
8	A'	1487	1431
9	A'	1481	1425
10	A'	1472	1416
11	A'	1452	1397
12	A'	1409	1356
13	A'	1394	1341
14	A'	1314	1265
15	A'	1214	1169
16	A'	1149	1106
17	A'	1111	1069
18	A'	1061	1021
19	A'	972	935
20	A'	898	865
21	A'	436	420
22	A'	404	389
23	A'	189	182
24	A"	3092	2976
25	A"	3069	2954
26	A"	3027	2914
27	A"	2980	2868
28	A"	1481	1425
29	A"	1469	1413
30	A"	1297	1249
31	A"	1251	1204
32	A"	1180	1136
33	A"	1151	1108
34	A"	887	853
35	A"	751	723
36	A"	233	225
37	A"	220	212
38	A"	104	100
39	A"	93	90

Atom	x (Å)	y (Å)	z (Å)
C1	-2.332	0.664	0.000
O2	-1.284	-0.305	0.000
C3	0.000	0.325	0.000
C4	1.081	-0.757	0.000
C5	2.494	-0.145	0.000
H6	-3.286	0.112	0.000
H7	-2.280	1.309	0.903
H8	-2.280	1.309	-0.903
H9	0.101	0.975	0.899
H10	0.101	0.975	-0.899
H11	0.938	-1.397	-0.891
H12	0.938	-1.397	0.891
H13	2.657	0.485	0.895
H14	2.657	0.485	-0.895
H15	3.267	-0.935	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4271	2.3562	3.6962	4.8933	1.1023	1.1107	1.1107	2.6123	2.6123	3.9667	3.9667	5.0711	5.0711	5.8222
O2	1.4271		1.4303	2.4075	3.7817	2.0449	2.1007	2.1007	2.0895	2.0895	2.6316	2.6316	4.1177	4.1177	4.5941
C3	2.3562	1.4303		1.5288	2.5381	3.2928	2.6425	2.6425	1.1139	1.1139	2.1539	2.1539	2.8079	2.8079	3.5011
C4	3.6962	2.4075	1.5288		1.5402	4.4522	4.0468	4.0468	2.1828	2.1828	1.1063	1.1063	2.1971	2.1971	2.1933
C5	4.8933	3.7817	2.5381	1.5402		5.7859	5.0719	5.0719	2.7906	2.7906	2.1867	2.1867	1.1067	1.1067	1.1047
H6	1.1023	2.0449	3.2928	4.4522	5.7859		1.8052	1.8052	3.6092	3.6092	4.5735	4.5735	6.0212	6.0212	6.6358
H7	1.1107	2.1007	2.6425	4.0468	5.0719	1.8052		1.8053	2.4049	3.0047	4.5716	4.2052	5.0051	5.3180	6.0512
H8	1.1107	2.1007	2.6425	4.0468	5.0719	1.8052	1.8053		3.0047	2.4049	4.2052	4.5716	5.3180	5.0051	6.0512
H9	2.6123	2.0895	1.1139	2.1828	2.7906	3.6092	2.4049	3.0047		1.7974	3.0870	2.5155	2.6017	3.1600	3.8044
H10	2.6123	2.0895	1.1139	2.1828	2.7906	3.6092	3.0047	2.4049	1.7974		2.5155	3.0870	3.1600	2.6017	3.8044
H11	3.9667	2.6316	2.1539	1.1063	2.1867	4.5735	4.5716	4.2052	3.0870	2.5155		1.7812	3.1120	2.5489	2.5353
H12	3.9667	2.6316	2.1539	1.1063	2.1867	4.5735	4.2052	4.5716	2.5155	3.0870	1.7812		2.5489	3.1120	2.5353
H13	5.0711	4.1177	2.8079	2.1971	1.1067	6.0212	5.0051	5.3180	2.6017	3.1600	3.1120	2.5489		1.7896	1.7861
H14	5.0711	4.1177	2.8079	2.1971	1.1067	6.0212	5.3180	5.0051	3.1600	2.6017	2.5489	3.1120	1.7896		1.7861
H15	5.8222	4.5941	3.5011	2.1933	1.1047	6.6358	6.0512	6.0512	3.8044	3.8044	2.5353	2.5353	1.7861	1.7861

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.095	O2	C1	H6	107.197
O2	C1	H7	111.126	O2	C1	H8	111.126
O2	C3	C4	108.849	O2	C3	H9	109.808
O2	C3	H10	109.808	C3	C4	C5	111.590
C3	C4	H11	108.586	C3	C4	H12	108.586
C4	C3	H9	110.396	C4	C3	H10	110.396
C4	C5	H13	111.159	C4	C5	H14	111.159
C4	C5	H15	110.974	C5	C4	H11	110.359
C5	C4	H12	110.359	H6	C1	H7	109.320
H6	C1	H8	109.320	H7	C1	H8	108.717
H9	C3	H10	107.572	H11	C4	H12	107.234
H13	C5	H14	107.905	H13	C5	H15	107.743
H14	C5	H15	107.743

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

using model chemistry: CCSD(T)/aug-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: CCSD(T)/aug-cc-pVDZ

States and conformations

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