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	hartrees
Energy at 0K	-232.939279
Energy at 298.15K
HF Energy	-232.138040
Nuclear repulsion energy	188.621724

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3200	3003	30.44
2	A'	3183	2988	29.12
3	A'	3114	2922	21.66
4	A'	3098	2908	21.86
5	A'	3055	2868	55.01
6	A'	3025	2839	35.07
7	A'	1595	1497	1.87
8	A'	1571	1474	7.34
9	A'	1567	1471	5.36
10	A'	1556	1461	1.96
11	A'	1534	1440	0.32
12	A'	1487	1395	21.54
13	A'	1476	1385	7.01
14	A'	1380	1295	4.47
15	A'	1276	1198	55.90
16	A'	1218	1143	105.57
17	A'	1166	1095	10.49
18	A'	1102	1035	2.66
19	A'	1024	962	21.73
20	A'	941	883	6.44
21	A'	453	425	0.76
22	A'	421	396	3.24
23	A'	199	186	1.71
24	A"	3176	2981	55.86
25	A"	3153	2960	2.75
26	A"	3111	2920	57.26
27	A"	3059	2871	55.98
28	A"	1562	1466	7.26
29	A"	1550	1455	5.40
30	A"	1357	1273	0.04
31	A"	1313	1232	1.44
32	A"	1243	1167	5.73
33	A"	1205	1131	0.59
34	A"	934	876	1.84
35	A"	788	739	1.24
36	A"	247	232	1.80
37	A"	237	223	2.83
38	A"	119	111	1.86
39	A"	104	98	1.86

Atom	x (Å)	y (Å)	z (Å)
C1	-2.324	0.640	0.000
O2	-1.267	-0.297	0.000
C3	0.000	0.336	0.000
C4	1.072	-0.740	0.000
C5	2.482	-0.149	0.000
H6	-3.255	0.070	0.000
H7	-2.294	1.281	0.893
H8	-2.294	1.281	-0.893
H9	0.104	0.982	0.888
H10	0.104	0.982	-0.888
H11	0.923	-1.375	-0.880
H12	0.923	-1.375	0.880
H13	2.650	0.474	0.885
H14	2.650	0.474	-0.885
H15	3.238	-0.940	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4124	2.3439	3.6657	4.8707	1.0915	1.0996	1.0996	2.6083	2.6083	3.9214	3.9214	5.0546	5.0546	5.7823
O2	1.4124		1.4156	2.3804	3.7517	2.0223	2.0834	2.0834	2.0744	2.0744	2.5945	2.5945	4.0882	4.0882	4.5505
C3	2.3439	1.4156		1.5185	2.5292	3.2661	2.6365	2.6365	1.1032	1.1032	2.1337	2.1337	2.7970	2.7970	3.4804
C4	3.6657	2.3804	1.5185		1.5284	4.4027	4.0260	4.0260	2.1655	2.1655	1.0954	1.0954	2.1779	2.1779	2.1752
C5	4.8707	3.7517	2.5292	1.5284		5.7417	5.0647	5.0647	2.7790	2.7790	2.1696	2.1696	1.0954	1.0954	1.0937
H6	1.0915	2.0223	3.2661	4.4027	5.7417		1.7855	1.7855	3.5927	3.5927	4.5080	4.5080	5.9845	5.9845	6.5717
H7	1.0996	2.0834	2.6365	4.0260	5.0647	1.7855		1.7852	2.4165	3.0015	4.5325	4.1717	5.0086	5.3148	6.0274
H8	1.0996	2.0834	2.6365	4.0260	5.0647	1.7855	1.7852		3.0015	2.4165	4.1717	4.5325	5.3148	5.0086	6.0274
H9	2.6083	2.0744	1.1032	2.1655	2.7790	3.5927	2.4165	3.0015		1.7754	3.0580	2.4957	2.5955	3.1432	3.7820
H10	2.6083	2.0744	1.1032	2.1655	2.7790	3.5927	3.0015	2.4165	1.7754		2.4957	3.0580	3.1432	2.5955	3.7820
H11	3.9214	2.5945	2.1337	1.0954	2.1696	4.5080	4.5325	4.1717	3.0580	2.4957		1.7591	3.0844	2.5297	2.5146
H12	3.9214	2.5945	2.1337	1.0954	2.1696	4.5080	4.1717	4.5325	2.4957	3.0580	1.7591		2.5297	3.0844	2.5146
H13	5.0546	4.0882	2.7970	2.1779	1.0954	5.9845	5.0086	5.3148	2.5955	3.1432	3.0844	2.5297		1.7704	1.7686
H14	5.0546	4.0882	2.7970	2.1779	1.0954	5.9845	5.3148	5.0086	3.1432	2.5955	2.5297	3.0844	1.7704		1.7686
H15	5.7823	4.5505	3.4804	2.1752	1.0937	6.5717	6.0274	6.0274	3.7820	3.7820	2.5146	2.5146	1.7686	1.7686

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.951	O2	C1	H6	107.035
O2	C1	H7	111.462	O2	C1	H8	111.462
O2	C3	C4	108.394	O2	C3	H9	110.273
O2	C3	H10	110.273	C3	C4	C5	112.213
C3	C4	H11	108.343	C3	C4	H12	108.343
C4	C3	H9	110.378	C4	C3	H10	110.378
C4	C5	H13	111.135	C4	C5	H14	111.135
C4	C5	H15	111.018	C5	C4	H11	110.468
C5	C4	H12	110.468	H6	C1	H7	109.149
H6	C1	H8	109.149	H7	C1	H8	108.533
H9	C3	H10	107.150	H11	C4	H12	106.822
H13	C5	H14	107.825	H13	C5	H15	107.786
H14	C5	H15	107.786

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

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

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