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	hartrees
Energy at 0K	-232.168897
Energy at 298.15K
HF Energy	-232.186718
Nuclear repulsion energy	189.083632

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3176	31.59
2	A'	3156	3156	32.68
3	A'	3093	3093	24.46
4	A'	3072	3072	26.04
5	A'	3030	3030	65.25
6	A'	3006	3006	37.16
7	A'	1575	1575	4.18
8	A'	1551	1551	12.30
9	A'	1547	1547	5.53
10	A'	1533	1533	2.44
11	A'	1526	1526	0.12
12	A'	1479	1479	19.99
13	A'	1460	1460	6.30
14	A'	1369	1369	2.04
15	A'	1278	1278	60.35
16	A'	1222	1222	109.27
17	A'	1159	1159	7.89
18	A'	1097	1097	4.91
19	A'	1032	1032	22.29
20	A'	933	933	6.18
21	A'	456	456	0.60
22	A'	423	423	3.29
23	A'	198	198	1.56
24	A"	3152	3152	65.36
25	A"	3129	3129	0.34
26	A"	3084	3084	61.90
27	A"	3040	3040	59.48
28	A"	1541	1541	9.41
29	A"	1530	1530	8.56
30	A"	1353	1353	0.39
31	A"	1308	1308	2.08
32	A"	1234	1234	6.31
33	A"	1204	1204	0.28
34	A"	924	924	2.32
35	A"	778	778	1.26
36	A"	247	247	3.02
37	A"	235	235	1.55
38	A"	114	114	1.22
39	A"	102	102	2.20

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.685	0.000
O2	-1.272	-0.271	0.000
C3	0.000	0.329	0.000
C4	1.056	-0.762	0.000
C5	2.474	-0.192	0.000
H6	-3.247	0.145	0.000
H7	-2.254	1.325	0.891
H8	-2.254	1.325	-0.891
H9	0.117	0.972	0.888
H10	0.117	0.972	-0.888
H11	0.897	-1.394	-0.879
H12	0.897	-1.394	0.879
H13	2.652	0.428	0.884
H14	2.652	0.428	-0.884
H15	3.220	-0.991	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4040	2.3276	3.6550	4.8543	1.0901	1.0988	1.0988	2.5913	2.5913	3.9142	3.9142	5.0371	5.0371	5.7690
O2	1.4040		1.4069	2.3795	3.7474	2.0181	2.0756	2.0756	2.0652	2.0652	2.5964	2.5964	4.0831	4.0831	4.5496
C3	2.3276	1.4069		1.5185	2.5284	3.2523	2.6205	2.6205	1.1024	1.1024	2.1326	2.1326	2.7972	2.7972	3.4799
C4	3.6550	2.3795	1.5185		1.5284	4.3977	4.0135	4.0135	2.1625	2.1625	1.0946	1.0946	2.1783	2.1783	2.1760
C5	4.8543	3.7474	2.5284	1.5284		5.7312	5.0449	5.0449	2.7745	2.7745	2.1692	2.1692	1.0944	1.0944	1.0927
H6	1.0901	2.0181	3.2523	4.3977	5.7312		1.7822	1.7822	3.5766	3.5766	4.5075	4.5075	5.9717	5.9717	6.5660
H7	1.0988	2.0756	2.6205	4.0135	5.0449	1.7822		1.7829	2.3973	2.9854	4.5235	4.1626	4.9872	5.2938	6.0101
H8	1.0988	2.0756	2.6205	4.0135	5.0449	1.7822	1.7829		2.9854	2.3973	4.1626	4.5235	5.2938	4.9872	6.0101
H9	2.5913	2.0652	1.1024	2.1625	2.7745	3.5766	2.3973	2.9854		1.7756	3.0546	2.4916	2.5925	3.1401	3.7771
H10	2.5913	2.0652	1.1024	2.1625	2.7745	3.5766	2.9854	2.3973	1.7756		2.4916	3.0546	3.1401	2.5925	3.7771
H11	3.9142	2.5964	2.1326	1.0946	2.1692	4.5075	4.5235	4.1626	3.0546	2.4916		1.7586	3.0838	2.5299	2.5163
H12	3.9142	2.5964	2.1326	1.0946	2.1692	4.5075	4.1626	4.5235	2.4916	3.0546	1.7586		2.5299	3.0838	2.5163
H13	5.0371	4.0831	2.7972	2.1783	1.0944	5.9717	4.9872	5.2938	2.5925	3.1401	3.0838	2.5299		1.7680	1.7654
H14	5.0371	4.0831	2.7972	2.1783	1.0944	5.9717	5.2938	4.9872	3.1401	2.5925	2.5299	3.0838	1.7680		1.7654
H15	5.7690	4.5496	3.4799	2.1760	1.0927	6.5660	6.0101	6.0101	3.7771	3.7771	2.5163	2.5163	1.7654	1.7654

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.806	O2	C1	H6	107.358
O2	C1	H7	111.479	O2	C1	H8	111.479
O2	C3	C4	108.804	O2	C3	H9	110.188
O2	C3	H10	110.188	C3	C4	C5	112.165
C3	C4	H11	108.309	C3	C4	H12	108.309
C4	C3	H9	110.188	C4	C3	H10	110.188
C4	C5	H13	111.231	C4	C5	H14	111.231
C4	C5	H15	111.150	C5	C4	H11	110.491
C5	C4	H12	110.491	H6	C1	H7	109.010
H6	C1	H8	109.010	H7	C1	H8	108.449
H9	C3	H10	107.278	H11	C4	H12	106.894
H13	C5	H14	107.762	H13	C5	H15	107.646
H14	C5	H15	107.646

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

using model chemistry: MP3=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: MP3=FULL/6-311G*

States and conformations

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