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	hartrees
Energy at 0K	-233.116599
Energy at 298.15K
HF Energy	-233.229765
Nuclear repulsion energy	189.034245

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3012	26.68
2	A'	3122	2995	31.19
3	A'	3059	2935	27.48
4	A'	3049	2926	24.01
5	A'	3000	2878	76.07
6	A'	2971	2850	44.21
7	A'	1538	1475	4.54
8	A'	1523	1461	5.38
9	A'	1517	1456	4.44
10	A'	1508	1447	2.18
11	A'	1487	1427	0.14
12	A'	1437	1378	16.78
13	A'	1425	1367	1.09
14	A'	1347	1292	3.10
15	A'	1237	1187	27.42
16	A'	1166	1118	126.01
17	A'	1134	1088	43.23
18	A'	1064	1021	2.88
19	A'	980	940	23.65
20	A'	917	880	6.03
21	A'	439	421	0.62
22	A'	411	394	3.16
23	A'	194	186	1.36
24	A"	3115	2988	57.40
25	A"	3090	2965	1.99
26	A"	3043	2919	53.27
27	A"	2996	2874	53.42
28	A"	1519	1457	6.73
29	A"	1506	1445	6.93
30	A"	1331	1277	0.27
31	A"	1282	1230	1.44
32	A"	1207	1158	5.38
33	A"	1179	1132	0.41
34	A"	911	874	1.29
35	A"	767	736	1.26
36	A"	239	229	1.24
37	A"	229	220	2.10
38	A"	111	107	2.23
39	A"	105	100	1.08

Atom	x (Å)	y (Å)	z (Å)
C1	-2.327	0.627	0.000
O2	-1.268	-0.304	0.000
C3	0.000	0.324	0.000
C4	1.081	-0.735	0.000
C5	2.477	-0.125	0.000
H6	-3.255	0.065	0.000
H7	-2.295	1.266	0.888
H8	-2.295	1.266	-0.888
H9	0.097	0.967	0.884
H10	0.097	0.967	-0.884
H11	0.945	-1.370	-0.876
H12	0.945	-1.370	0.876
H13	2.637	0.497	0.880
H14	2.637	0.497	-0.880
H15	3.242	-0.899	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4100	2.3463	3.6695	4.8623	1.0860	1.0946	1.0946	2.6017	2.6017	3.9320	3.9320	5.0422	5.0422	5.7740
O2	1.4100		1.4144	2.3877	3.7492	2.0215	2.0756	2.0756	2.0636	2.0636	2.6078	2.6078	4.0817	4.0817	4.5488
C3	2.3463	1.4144		1.5128	2.5175	3.2657	2.6349	2.6349	1.0979	1.0979	2.1280	2.1280	2.7850	2.7850	3.4649
C4	3.6695	2.3877	1.5128		1.5239	4.4092	4.0232	4.0232	2.1559	2.1559	1.0901	1.0901	2.1713	2.1713	2.1675
C5	4.8623	3.7492	2.5175	1.5239		5.7357	5.0492	5.0492	2.7645	2.7645	2.1596	2.1596	1.0899	1.0899	1.0881
H6	1.0860	2.0215	3.2657	4.4092	5.7357		1.7765	1.7765	3.5822	3.5822	4.5243	4.5243	5.9730	5.9730	6.5685
H7	1.0946	2.0756	2.6349	4.0232	5.0492	1.7765		1.7767	2.4097	2.9914	4.5339	4.1768	4.9906	5.2947	6.0109
H8	1.0946	2.0756	2.6349	4.0232	5.0492	1.7765	1.7767		2.9914	2.4097	4.1768	4.5339	5.2947	4.9906	6.0109
H9	2.6017	2.0636	1.0979	2.1559	2.7645	3.5822	2.4097	2.9914		1.7684	3.0462	2.4865	2.5830	3.1281	3.7628
H10	2.6017	2.0636	1.0979	2.1559	2.7645	3.5822	2.9914	2.4097	1.7684		2.4865	3.0462	3.1281	2.5830	3.7628
H11	3.9320	2.6078	2.1280	1.0901	2.1596	4.5243	4.5339	4.1768	3.0462	2.4865		1.7512	3.0711	2.5197	2.5028
H12	3.9320	2.6078	2.1280	1.0901	2.1596	4.5243	4.1768	4.5339	2.4865	3.0462	1.7512		2.5197	3.0711	2.5028
H13	5.0422	4.0817	2.7850	2.1713	1.0899	5.9730	4.9906	5.2947	2.5830	3.1281	3.0711	2.5197		1.7604	1.7584
H14	5.0422	4.0817	2.7850	2.1713	1.0899	5.9730	5.2947	4.9906	3.1281	2.5830	2.5197	3.0711	1.7604		1.7584
H15	5.7740	4.5488	3.4649	2.1675	1.0881	6.5685	6.0109	6.0109	3.7628	3.7628	2.5028	2.5028	1.7584	1.7584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.341	O2	C1	H6	107.461
O2	C1	H7	111.310	O2	C1	H8	111.310
O2	C3	C4	109.263	O2	C3	H9	109.806
O2	C3	H10	109.806	C3	C4	C5	111.998
C3	C4	H11	108.592	C3	C4	H12	108.592
C4	C3	H9	110.327	C4	C3	H10	110.327
C4	C5	H13	111.261	C4	C5	H14	111.261
C4	C5	H15	111.064	C5	C4	H11	110.309
C5	C4	H12	110.309	H6	C1	H7	109.111
H6	C1	H8	109.111	H7	C1	H8	108.495
H9	C3	H10	107.292	H11	C4	H12	106.882
H13	C5	H14	107.726	H13	C5	H15	107.676
H14	C5	H15	107.676

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

using model chemistry: B2PLYP=FULL/aug-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/aug-cc-pVTZ

States and conformations

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