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	hartrees
Energy at 0K	-233.062749
Energy at 298.15K
HF Energy	-232.137416
Nuclear repulsion energy	188.295645

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3010	33.72
2	A'	3142	2992	33.27
3	A'	3076	2929	21.92
4	A'	3061	2915	25.86
5	A'	3018	2874	62.52
6	A'	2989	2846	35.36
7	A'	1584	1509	1.43
8	A'	1560	1486	6.47
9	A'	1556	1482	5.57
10	A'	1546	1472	1.87
11	A'	1522	1449	0.44
12	A'	1475	1405	22.68
13	A'	1467	1397	7.00
14	A'	1371	1306	4.84
15	A'	1262	1202	48.43
16	A'	1202	1144	108.91
17	A'	1158	1103	16.00
18	A'	1094	1041	2.38
19	A'	1009	961	21.62
20	A'	934	890	6.34
21	A'	449	428	0.74
22	A'	419	399	3.23
23	A'	197	188	1.65
24	A"	3136	2986	63.57
25	A"	3113	2965	2.27
26	A"	3069	2923	63.31
27	A"	3020	2876	57.49
28	A"	1551	1477	6.62
29	A"	1537	1464	4.76
30	A"	1348	1283	0.03
31	A"	1303	1241	1.29
32	A"	1235	1176	5.75
33	A"	1196	1139	0.59
34	A"	928	884	1.79
35	A"	784	746	1.05
36	A"	246	235	2.45
37	A"	238	227	2.04
38	A"	118	112	1.91
39	A"	105	100	1.79

Atom	x (Å)	y (Å)	z (Å)
C1	-2.330	0.633	0.000
O2	-1.267	-0.302	0.000
C3	0.000	0.337	0.000
C4	1.076	-0.736	0.000
C5	2.486	-0.143	0.000
H6	-3.261	0.059	0.000
H7	-2.302	1.277	0.895
H8	-2.302	1.277	-0.895
H9	0.102	0.986	0.890
H10	0.102	0.986	-0.890
H11	0.928	-1.374	-0.881
H12	0.928	-1.374	0.881
H13	2.653	0.482	0.887
H14	2.653	0.482	-0.887
H15	3.246	-0.933	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4155	2.3486	3.6706	4.8778	1.0940	1.1024	1.1024	2.6131	2.6131	3.9265	3.9265	5.0638	5.0638	5.7915
O2	1.4155		1.4191	2.3828	3.7563	2.0263	2.0888	2.0888	2.0793	2.0793	2.5968	2.5968	4.0954	4.0954	4.5568
C3	2.3486	1.4191		1.5194	2.5317	3.2729	2.6423	2.6423	1.1058	1.1058	2.1365	2.1365	2.8015	2.8015	3.4855
C4	3.6706	2.3828	1.5194		1.5297	4.4091	4.0323	4.0323	2.1691	2.1691	1.0981	1.0981	2.1817	2.1817	2.1789
C5	4.8778	3.7563	2.5317	1.5297		5.7504	5.0731	5.0731	2.7838	2.7838	2.1725	2.1725	1.0981	1.0981	1.0965
H6	1.0940	2.0263	3.2729	4.4091	5.7504		1.7899	1.7899	3.5998	3.5998	4.5140	4.5140	5.9956	5.9956	6.5820
H7	1.1024	2.0888	2.6423	4.0323	5.0731	1.7899		1.7891	2.4210	3.0074	4.5398	4.1780	5.0185	5.3254	6.0382
H8	1.1024	2.0888	2.6423	4.0323	5.0731	1.7899	1.7891		3.0074	2.4210	4.1780	4.5398	5.3254	5.0185	6.0382
H9	2.6131	2.0793	1.1058	2.1691	2.7838	3.5998	2.4210	3.0074		1.7792	3.0639	2.5002	2.6009	3.1499	3.7894
H10	2.6131	2.0793	1.1058	2.1691	2.7838	3.5998	3.0074	2.4210	1.7792		2.5002	3.0639	3.1499	2.6009	3.7894
H11	3.9265	2.5968	2.1365	1.0981	2.1725	4.5140	4.5398	4.1780	3.0639	2.5002		1.7629	3.0904	2.5343	2.5188
H12	3.9265	2.5968	2.1365	1.0981	2.1725	4.5140	4.1780	4.5398	2.5002	3.0639	1.7629		2.5343	3.0904	2.5188
H13	5.0638	4.0954	2.8015	2.1817	1.0981	5.9956	5.0185	5.3254	2.6009	3.1499	3.0904	2.5343		1.7743	1.7724
H14	5.0638	4.0954	2.8015	2.1817	1.0981	5.9956	5.3254	5.0185	3.1499	2.6009	2.5343	3.0904	1.7743		1.7724
H15	5.7915	4.5568	3.4855	2.1789	1.0965	6.5820	6.0382	6.0382	3.7894	3.7894	2.5188	2.5188	1.7724	1.7724

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.899	O2	C1	H6	106.995
O2	C1	H7	111.502	O2	C1	H8	111.502
O2	C3	C4	108.317	O2	C3	H9	110.261
O2	C3	H10	110.261	C3	C4	C5	112.261
C3	C4	H11	108.348	C3	C4	H12	108.348
C4	C3	H9	110.444	C4	C3	H10	110.444
C4	C5	H13	111.184	C4	C5	H14	111.184
C4	C5	H15	111.060	C5	C4	H11	110.457
C5	C4	H12	110.457	H6	C1	H7	109.154
H6	C1	H8	109.154	H7	C1	H8	108.483
H9	C3	H10	107.122	H11	C4	H12	106.781
H13	C5	H14	107.785	H13	C5	H15	107.732
H14	C5	H15	107.732

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

using model chemistry: QCISD/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: QCISD/6-31G*

States and conformations

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