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	hartrees
Energy at 0K	-233.178020
Energy at 298.15K
HF Energy	-233.632121
Nuclear repulsion energy	189.414780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3141	3002	21.18
2	A'	3120	2982	21.03
3	A'	3054	2919	23.72
4	A'	3040	2905	18.09
5	A'	3015	2881	61.94
6	A'	2991	2858	35.64
7	A'	1526	1459	4.64
8	A'	1510	1443	10.13
9	A'	1505	1438	3.15
10	A'	1490	1424	1.09
11	A'	1488	1423	0.17
12	A'	1430	1367	18.38
13	A'	1409	1347	1.85
14	A'	1329	1270	2.73
15	A'	1251	1196	71.73
16	A'	1204	1151	122.73
17	A'	1137	1087	6.21
18	A'	1076	1028	5.01
19	A'	1018	973	21.66
20	A'	911	871	5.67
21	A'	448	428	0.67
22	A'	416	397	3.23
23	A'	192	184	1.35
24	A"	3113	2975	44.71
25	A"	3089	2952	1.23
26	A"	3063	2928	43.73
27	A"	3019	2886	43.28
28	A"	1502	1436	7.12
29	A"	1500	1434	7.92
30	A"	1316	1258	0.47
31	A"	1268	1212	2.30
32	A"	1202	1149	5.43
33	A"	1176	1124	0.01
34	A"	890	851	1.20
35	A"	749	716	1.29
36	A"	241	230	3.76
37	A"	201	192	0.07
38	A"	104	99	1.07
39	A"	96	92	1.97

Atom	x (Å)	y (Å)	z (Å)
C1	-2.312	0.643	0.000
O2	-1.267	-0.295	0.000
C3	0.000	0.319	0.000
C4	1.073	-0.747	0.000
C5	2.468	-0.137	0.000
H6	-3.250	0.093	0.000
H7	-2.271	1.282	0.889
H8	-2.271	1.282	-0.889
H9	0.103	0.963	0.885
H10	0.103	0.963	-0.885
H11	0.933	-1.381	-0.877
H12	0.933	-1.381	0.877
H13	2.623	0.488	0.881
H14	2.623	0.488	-0.881
H15	3.237	-0.908	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4037	2.3346	3.6595	4.8434	1.0874	1.0959	1.0959	2.5916	2.5916	3.9238	3.9238	5.0156	5.0156	5.7615
O2	1.4037		1.4078	2.3839	3.7388	2.0203	2.0702	2.0702	2.0596	2.0596	2.6059	2.6059	4.0650	4.0650	4.5458
C3	2.3346	1.4078		1.5123	2.5098	3.2579	2.6228	2.6228	1.0996	1.0996	2.1280	2.1280	2.7724	2.7724	3.4614
C4	3.6595	2.3839	1.5123		1.5226	4.4042	4.0119	4.0119	2.1563	2.1563	1.0912	1.0912	2.1687	2.1687	2.1696
C5	4.8434	3.7388	2.5098	1.5226		5.7229	5.0268	5.0268	2.7547	2.7547	2.1621	2.1621	1.0910	1.0910	1.0888
H6	1.0874	2.0203	3.2579	4.4042	5.7229		1.7784	1.7784	3.5751	3.5751	4.5211	4.5211	5.9521	5.9521	6.5638
H7	1.0959	2.0702	2.6228	4.0119	5.0268	1.7784		1.7785	2.3956	2.9810	4.5257	4.1669	4.9588	5.2653	5.9941
H8	1.0959	2.0702	2.6228	4.0119	5.0268	1.7784	1.7785		2.9810	2.3956	4.1669	4.5257	5.2653	4.9588	5.9941
H9	2.5916	2.0596	1.0996	2.1563	2.7547	3.5751	2.3956	2.9810		1.7698	3.0478	2.4872	2.5649	3.1140	3.7559
H10	2.5916	2.0596	1.0996	2.1563	2.7547	3.5751	2.9810	2.3956	1.7698		2.4872	3.0478	3.1140	2.5649	3.7559
H11	3.9238	2.6059	2.1280	1.0912	2.1621	4.5211	4.5257	4.1669	3.0478	2.4872		1.7533	3.0725	2.5201	2.5102
H12	3.9238	2.6059	2.1280	1.0912	2.1621	4.5211	4.1669	4.5257	2.4872	3.0478	1.7533		2.5201	3.0725	2.5102
H13	5.0156	4.0650	2.7724	2.1687	1.0910	5.9521	4.9588	5.2653	2.5649	3.1140	3.0725	2.5201		1.7620	1.7609
H14	5.0156	4.0650	2.7724	2.1687	1.0910	5.9521	5.2653	4.9588	3.1140	2.5649	2.5201	3.0725	1.7620		1.7609
H15	5.7615	4.5458	3.4614	2.1696	1.0888	6.5638	5.9941	5.9941	3.7559	3.7559	2.5102	2.5102	1.7609	1.7609

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.275	O2	C1	H6	107.713
O2	C1	H7	111.228	O2	C1	H8	111.228
O2	C3	C4	109.391	O2	C3	H9	109.842
O2	C3	H10	109.842	C3	C4	C5	111.582
C3	C4	H11	108.563	C3	C4	H12	108.563
C4	C3	H9	110.286	C4	C3	H10	110.286
C4	C5	H13	111.078	C4	C5	H14	111.078
C4	C5	H15	111.286	C5	C4	H11	110.537
C5	C4	H12	110.537	H6	C1	H7	109.080
H6	C1	H8	109.080	H7	C1	H8	108.470
H9	C3	H10	107.169	H11	C4	H12	106.915
H13	C5	H14	107.705	H13	C5	H15	107.764
H14	C5	H15	107.764

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

using model chemistry: M06-2X/aug-cc-pVTZ

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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Number	Element	Mulliken
1	C	-0.956
2	O	-0.416
3	C	-0.228
4	C	-0.323
5	C	-0.840
6	H	0.298
7	H	0.311
8	H	0.311
9	H	0.333
10	H	0.333
11	H	0.263
12	H	0.263
13	H	0.225
14	H	0.225
15	H	0.198

	x	y	z	Total
	0.290	1.109	0.000	1.146
CHELPG
AIM
ESP

	x	y	z
x	10.097	-0.436	0.000
y	-0.436	7.943	0.000
z	0.000	0.000	7.427

<r²>	179.595
(<r²>)^1/2	13.401

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

using model chemistry: M06-2X/aug-cc-pVTZ

States and conformations

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