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	hartrees
Energy at 0K	-233.523693
Energy at 298.15K
HF Energy	-232.154954
Nuclear repulsion energy	188.499089

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3039	28.91
2	A'	3190	3032	24.21
3	A'	3104	2950	20.34
4	A'	3086	2933	26.15
5	A'	3030	2879	69.67
6	A'	2999	2850	42.63
7	A'	1533	1457	0.96
8	A'	1510	1435	12.35
9	A'	1508	1433	3.12
10	A'	1493	1419	0.71
11	A'	1483	1409	0.46
12	A'	1436	1365	26.35
13	A'	1415	1344	2.81
14	A'	1331	1265	4.58
15	A'	1243	1181	56.78
16	A'	1197	1138	118.65
17	A'	1141	1084	9.04
18	A'	1093	1039	2.92
19	A'	1015	965	21.42
20	A'	921	875	6.32
21	A'	446	424	0.64
22	A'	413	393	2.86
23	A'	191	182	1.28
24	A"	3183	3026	45.71
25	A"	3159	3003	4.58
26	A"	3099	2945	60.34
27	A"	3046	2894	67.00
28	A"	1501	1427	6.79
29	A"	1489	1416	5.67
30	A"	1318	1253	0.29
31	A"	1273	1210	2.05
32	A"	1207	1147	6.43
33	A"	1178	1119	0.38
34	A"	905	860	2.01
35	A"	775	736	1.25
36	A"	253	240	1.67
37	A"	243	231	1.79
38	A"	117	111	1.48
39	A"	105	100	1.34

Atom	x (Å)	y (Å)	z (Å)
C1	-2.301	0.683	0.000
O2	-1.274	-0.283	0.000
C3	0.000	0.328	0.000
C4	1.059	-0.761	0.000
C5	2.475	-0.185	0.000
H6	-3.260	0.146	0.000
H7	-2.255	1.333	0.896
H8	-2.255	1.333	-0.896
H9	0.120	0.980	0.893
H10	0.120	0.980	-0.893
H11	0.900	-1.399	-0.886
H12	0.900	-1.399	0.886
H13	2.649	0.441	0.890
H14	2.649	0.441	-0.890
H15	3.231	-0.985	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4096	2.3284	3.6572	4.8541	1.0989	1.1082	1.1082	2.5975	2.5975	3.9200	3.9200	5.0358	5.0358	5.7779
O2	1.4096		1.4129	2.3815	3.7499	2.0320	2.0917	2.0917	2.0817	2.0817	2.5996	2.5996	4.0877	4.0877	4.5592
C3	2.3284	1.4129		1.5191	2.5273	3.2654	2.6261	2.6261	1.1118	1.1118	2.1395	2.1395	2.7973	2.7973	3.4875
C4	3.6572	2.3815	1.5191		1.5282	4.4134	4.0210	4.0210	2.1700	2.1700	1.1029	1.1029	2.1834	2.1834	2.1833
C5	4.8541	3.7499	2.5273	1.5282		5.7444	5.0473	5.0473	2.7749	2.7749	2.1761	2.1761	1.1026	1.1026	1.1007
H6	1.0989	2.0320	3.2654	4.4134	5.7444		1.7951	1.7951	3.5940	3.5940	4.5256	4.5256	5.9836	5.9836	6.5888
H7	1.1082	2.0917	2.6261	4.0210	5.0473	1.7951		1.7923	2.4007	2.9941	4.5378	4.1734	4.9846	5.2951	6.0223
H8	1.1082	2.0917	2.6261	4.0210	5.0473	1.7951	1.7923		2.9941	2.4007	4.1734	4.5378	5.2951	4.9846	6.0223
H9	2.5975	2.0817	1.1118	2.1700	2.7749	3.5940	2.4007	2.9941		1.7861	3.0708	2.5032	2.5863	3.1416	3.7863
H10	2.5975	2.0817	1.1118	2.1700	2.7749	3.5940	2.9941	2.4007	1.7861		2.5032	3.0708	3.1416	2.5863	3.7863
H11	3.9200	2.5996	2.1395	1.1029	2.1761	4.5256	4.5378	4.1734	3.0708	2.5032		1.7713	3.0982	2.5385	2.5271
H12	3.9200	2.5996	2.1395	1.1029	2.1761	4.5256	4.1734	4.5378	2.5032	3.0708	1.7713		2.5385	3.0982	2.5271
H13	5.0358	4.0877	2.7973	2.1834	1.1026	5.9836	4.9846	5.2951	2.5863	3.1416	3.0982	2.5385		1.7809	1.7791
H14	5.0358	4.0877	2.7973	2.1834	1.1026	5.9836	5.2951	4.9846	3.1416	2.5863	2.5385	3.0982	1.7809		1.7791
H15	5.7779	4.5592	3.4875	2.1833	1.1007	6.5888	6.0223	6.0223	3.7863	3.7863	2.5271	2.5271	1.7791	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.161	O2	C1	H6	107.552
O2	C1	H7	111.796	O2	C1	H8	111.796
O2	C3	C4	108.575	O2	C3	H9	110.513
O2	C3	H10	110.513	C3	C4	C5	112.066
C3	C4	H11	108.325	C3	C4	H12	108.325
C4	C3	H9	110.181	C4	C3	H10	110.181
C4	C5	H13	111.148	C4	C5	H14	111.148
C4	C5	H15	111.258	C5	C4	H11	110.553
C5	C4	H12	110.553	H6	C1	H7	108.849
H6	C1	H8	108.849	H7	C1	H8	107.930
H9	C3	H10	106.878	H11	C4	H12	106.840
H13	C5	H14	107.720	H13	C5	H15	107.697
H14	C5	H15	107.697

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

using model chemistry: MP2=FULL/cc-pVDZ

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: MP2=FULL/cc-pVDZ

States and conformations

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