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	hartrees
Energy at 0K	-232.221862
Energy at 298.15K
HF Energy	-232.154412
Nuclear repulsion energy	189.172377

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3240	33.37
2	A'	3228	3228	31.28
3	A'	3152	3152	22.48
4	A'	3136	3136	23.97
5	A'	3090	3090	59.92
6	A'	3059	3059	37.66
7	A'	1602	1602	1.11
8	A'	1578	1578	9.01
9	A'	1576	1576	2.40
10	A'	1561	1561	0.81
11	A'	1542	1542	1.10
12	A'	1494	1494	28.13
13	A'	1481	1481	3.54
14	A'	1386	1386	6.72
15	A'	1282	1282	58.60
16	A'	1223	1223	107.61
17	A'	1169	1169	7.27
18	A'	1104	1104	2.99
19	A'	1028	1028	20.83
20	A'	942	942	5.06
21	A'	453	453	0.70
22	A'	421	421	3.14
23	A'	198	198	1.51
24	A"	3220	3220	59.72
25	A"	3197	3197	3.20
26	A"	3151	3151	60.93
27	A"	3097	3097	58.42
28	A"	1569	1569	5.48
29	A"	1559	1559	4.03
30	A"	1364	1364	0.08
31	A"	1318	1318	1.49
32	A"	1247	1247	7.08
33	A"	1211	1211	0.68
34	A"	935	935	1.68
35	A"	787	787	0.65
36	A"	248	248	1.18
37	A"	236	236	3.17
38	A"	118	118	1.67
39	A"	103	103	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.317	0.645	0.000
O2	-1.266	-0.294	0.000
C3	0.000	0.333	0.000
C4	1.069	-0.741	0.000
C5	2.477	-0.154	0.000
H6	-3.247	0.085	0.000
H7	-2.284	1.284	0.886
H8	-2.284	1.284	-0.886
H9	0.107	0.977	0.882
H10	0.107	0.977	-0.882
H11	0.921	-1.372	-0.875
H12	0.921	-1.372	0.875
H13	2.643	0.466	0.880
H14	2.643	0.466	-0.880
H15	3.227	-0.940	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4093	2.3381	3.6591	4.8602	1.0851	1.0932	1.0932	2.6009	2.6009	3.9143	3.9143	5.0407	5.0407	5.7667
O2	1.4093		1.4127	2.3777	3.7454	2.0173	2.0764	2.0764	2.0680	2.0680	2.5908	2.5908	4.0778	4.0778	4.5396
C3	2.3381	1.4127		1.5158	2.5244	3.2567	2.6282	2.6282	1.0971	1.0971	2.1269	2.1269	2.7885	2.7885	3.4696
C4	3.6591	2.3777	1.5158		1.5251	4.3950	4.0166	4.0166	2.1576	2.1576	1.0891	1.0891	2.1693	2.1693	2.1673
C5	4.8602	3.7454	2.5244	1.5251		5.7291	5.0520	5.0520	2.7701	2.7701	2.1612	2.1612	1.0887	1.0887	1.0869
H6	1.0851	2.0173	3.2567	4.3950	5.7291		1.7743	1.7743	3.5808	3.5808	4.5019	4.5019	5.9675	5.9675	6.5554
H7	1.0932	2.0764	2.6282	4.0166	5.0520	1.7743		1.7730	2.4109	2.9901	4.5203	4.1629	4.9947	5.2978	6.0093
H8	1.0932	2.0764	2.6282	4.0166	5.0520	1.7743	1.7730		2.9901	2.4109	4.1629	4.5203	5.2978	4.9947	6.0093
H9	2.6009	2.0680	1.0971	2.1576	2.7701	3.5808	2.4109	2.9901		1.7646	3.0444	2.4861	2.5870	3.1301	3.7670
H10	2.6009	2.0680	1.0971	2.1576	2.7701	3.5808	2.9901	2.4109	1.7646		2.4861	3.0444	3.1301	2.5870	3.7670
H11	3.9143	2.5908	2.1269	1.0891	2.1612	4.5019	4.5203	4.1629	3.0444	2.4861		1.7499	3.0694	2.5183	2.5043
H12	3.9143	2.5908	2.1269	1.0891	2.1612	4.5019	4.1629	4.5203	2.4861	3.0444	1.7499		2.5183	3.0694	2.5043
H13	5.0407	4.0778	2.7885	2.1693	1.0887	5.9675	4.9947	5.2978	2.5870	3.1301	3.0694	2.5183		1.7597	1.7583
H14	5.0407	4.0778	2.7885	2.1693	1.0887	5.9675	5.2978	4.9947	3.1301	2.5870	2.5183	3.0694	1.7597		1.7583
H15	5.7667	4.5396	3.4696	2.1673	1.0869	6.5554	6.0093	6.0093	3.7670	3.7670	2.5043	2.5043	1.7583	1.7583

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.893	O2	C1	H6	107.231
O2	C1	H7	111.517	O2	C1	H8	111.517
O2	C3	C4	108.512	O2	C3	H9	110.335
O2	C3	H10	110.335	C3	C4	C5	112.220
C3	C4	H11	108.354	C3	C4	H12	108.354
C4	C3	H9	110.297	C4	C3	H10	110.297
C4	C5	H13	111.081	C4	C5	H14	111.081
C4	C5	H15	111.026	C5	C4	H11	110.411
C5	C4	H12	110.411	H6	C1	H7	109.079
H6	C1	H8	109.079	H7	C1	H8	108.367
H9	C3	H10	107.069	H11	C4	H12	106.913
H13	C5	H14	107.829	H13	C5	H15	107.837
H14	C5	H15	107.837

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

using model chemistry: MP3=FULL/6-31G**

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: MP3=FULL/6-31G**

States and conformations

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