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	hartrees
Energy at 0K	-232.421456
Energy at 298.15K
HF Energy	-232.137699
Nuclear repulsion energy	188.435987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3175	3005	31.42
2	A'	3158	2989	30.14
3	A'	3089	2924	21.68
4	A'	3073	2909	23.07
5	A'	3032	2870	57.00
6	A'	3003	2842	33.90
7	A'	1588	1503	1.80
8	A'	1563	1480	6.69
9	A'	1559	1476	5.61
10	A'	1549	1466	2.01
11	A'	1527	1445	0.26
12	A'	1481	1402	22.57
13	A'	1471	1392	6.62
14	A'	1376	1302	4.52
15	A'	1271	1203	57.35
16	A'	1213	1148	102.57
17	A'	1163	1100	10.80
18	A'	1098	1040	2.57
19	A'	1019	965	21.69
20	A'	937	887	6.35
21	A'	452	427	0.76
22	A'	420	398	3.22
23	A'	198	188	1.71
24	A"	3152	2983	57.47
25	A"	3130	2962	2.62
26	A"	3088	2923	58.52
27	A"	3038	2875	53.91
28	A"	1554	1471	6.95
29	A"	1542	1459	5.14
30	A"	1352	1280	0.04
31	A"	1308	1238	1.38
32	A"	1238	1172	5.65
33	A"	1200	1136	0.61
34	A"	931	881	1.83
35	A"	785	743	1.15
36	A"	246	233	2.10
37	A"	237	224	2.58
38	A"	118	112	1.84
39	A"	104	99	1.89

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.636	0.000
O2	-1.267	-0.298	0.000
C3	0.000	0.337	0.000
C4	1.074	-0.737	0.000
C5	2.484	-0.147	0.000
H6	-3.259	0.062	0.000
H7	-2.300	1.278	0.894
H8	-2.300	1.278	-0.894
H9	0.103	0.985	0.889
H10	0.103	0.985	-0.889
H11	0.925	-1.375	-0.881
H12	0.925	-1.375	0.881
H13	2.653	0.478	0.887
H14	2.653	0.478	-0.887
H15	3.242	-0.938	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4136	2.3468	3.6685	4.8754	1.0934	1.1015	1.1015	2.6120	2.6120	3.9242	3.9242	5.0613	5.0613	5.7882
O2	1.4136		1.4168	2.3815	3.7540	2.0245	2.0862	2.0862	2.0768	2.0768	2.5959	2.5959	4.0925	4.0925	4.5541
C3	2.3468	1.4168		1.5191	2.5311	3.2702	2.6410	2.6410	1.1050	1.1050	2.1357	2.1357	2.8006	2.8006	3.4840
C4	3.6685	2.3815	1.5191		1.5291	4.4059	4.0305	4.0305	2.1676	2.1676	1.0974	1.0974	2.1805	2.1805	2.1776
C5	4.8754	3.7540	2.5311	1.5291		5.7469	5.0714	5.0714	2.7821	2.7821	2.1715	2.1715	1.0973	1.0973	1.0958
H6	1.0934	2.0245	3.2702	4.4059	5.7469		1.7883	1.7883	3.5980	3.5980	4.5106	4.5106	5.9920	5.9920	6.5775
H7	1.1015	2.0862	2.6410	4.0305	5.0714	1.7883		1.7883	2.4210	3.0068	4.5376	4.1760	5.0169	5.3235	6.0355
H8	1.1015	2.0862	2.6410	4.0305	5.0714	1.7883	1.7883		3.0068	2.4210	4.1760	4.5376	5.3235	5.0169	6.0355
H9	2.6120	2.0768	1.1050	2.1676	2.7821	3.5980	2.4210	3.0068		1.7781	3.0619	2.4985	2.5994	3.1480	3.7869
H10	2.6120	2.0768	1.1050	2.1676	2.7821	3.5980	3.0068	2.4210	1.7781		2.4985	3.0619	3.1480	2.5994	3.7869
H11	3.9242	2.5959	2.1357	1.0974	2.1715	4.5106	4.5376	4.1760	3.0619	2.4985		1.7617	3.0886	2.5329	2.5171
H12	3.9242	2.5959	2.1357	1.0974	2.1715	4.5106	4.1760	4.5376	2.4985	3.0619	1.7617		2.5329	3.0886	2.5171
H13	5.0613	4.0925	2.8006	2.1805	1.0973	5.9920	5.0169	5.3235	2.5994	3.1480	3.0886	2.5329		1.7732	1.7713
H14	5.0613	4.0925	2.8006	2.1805	1.0973	5.9920	5.3235	5.0169	3.1480	2.5994	2.5329	3.0886	1.7732		1.7713
H15	5.7882	4.5541	3.4840	2.1776	1.0958	6.5775	6.0355	6.0355	3.7869	3.7869	2.5171	2.5171	1.7713	1.7713

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.026	O2	C1	H6	107.015
O2	C1	H7	111.492	O2	C1	H8	111.492
O2	C3	C4	108.370	O2	C3	H9	110.273
O2	C3	H10	110.273	C3	C4	C5	112.272
C3	C4	H11	108.347	C3	C4	H12	108.347
C4	C3	H9	110.396	C4	C3	H10	110.396
C4	C5	H13	111.178	C4	C5	H14	111.178
C4	C5	H15	111.039	C5	C4	H11	110.457
C5	C4	H12	110.457	H6	C1	H7	109.128
H6	C1	H8	109.128	H7	C1	H8	108.534
H9	C3	H10	107.140	H11	C4	H12	106.771
H13	C5	H14	107.802	H13	C5	H15	107.741
H14	C5	H15	107.741

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

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

States and conformations

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