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	hartrees
Energy at 0K	-232.300122
Energy at 298.15K
HF Energy	-232.137023
Nuclear repulsion energy	188.200528

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3146	3146
2	A'	3128	3128
3	A'	3060	3060
4	A'	3046	3046
5	A'	3000	3000
6	A'	2967	2967
7	A'	1575	1575
8	A'	1552	1552
9	A'	1548	1548
10	A'	1538	1538
11	A'	1513	1513
12	A'	1464	1464
13	A'	1459	1459
14	A'	1362	1362
15	A'	1252	1252
16	A'	1188	1188
17	A'	1150	1150
18	A'	1086	1086
19	A'	999	999
20	A'	929	929
21	A'	447	447
22	A'	416	416
23	A'	196	196
24	A"	3122	3122
25	A"	3099	3099
26	A"	3052	3052
27	A"	2999	2999
28	A"	1546	1546
29	A"	1531	1531
30	A"	1340	1340
31	A"	1295	1295
32	A"	1228	1228
33	A"	1189	1189
34	A"	923	923
35	A"	779	779
36	A"	247	247
37	A"	237	237
38	A"	114	114
39	A"	101	101

Atom	x (Å)	y (Å)	z (Å)
C1	-2.328	0.638	0.000
O2	-1.269	-0.304	0.000
C3	0.000	0.336	0.000
C4	1.075	-0.738	0.000
C5	2.485	-0.144	0.000
H6	-3.263	0.068	0.000
H7	-2.296	1.282	0.895
H8	-2.296	1.282	-0.895
H9	0.103	0.985	0.891
H10	0.103	0.985	-0.891
H11	0.927	-1.376	-0.883
H12	0.927	-1.376	0.883
H13	2.652	0.482	0.888
H14	2.652	0.482	-0.888
H15	3.246	-0.934	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4175	2.3473	3.6705	4.8760	1.0951	1.1035	1.1035	2.6118	2.6118	3.9281	3.9281	5.0608	5.0608	5.7918
O2	1.4175		1.4207	2.3834	3.7570	2.0286	2.0913	2.0913	2.0823	2.0823	2.5980	2.5980	4.0958	4.0958	4.5588
C3	2.3473	1.4207		1.5196	2.5310	3.2737	2.6401	2.6401	1.1073	1.1073	2.1377	2.1377	2.8005	2.8005	3.4861
C4	3.6705	2.3834	1.5196		1.5300	4.4120	4.0310	4.0310	2.1702	2.1702	1.0992	1.0992	2.1824	2.1824	2.1803
C5	4.8760	3.7570	2.5310	1.5300		5.7517	5.0693	5.0693	2.7831	2.7831	2.1736	2.1736	1.0990	1.0990	1.0975
H6	1.0951	2.0286	3.2737	4.4120	5.7517		1.7917	1.7917	3.6002	3.6002	4.5188	4.5188	5.9953	5.9953	6.5859
H7	1.1035	2.0913	2.6401	4.0310	5.0693	1.7917		1.7909	2.4172	3.0057	4.5408	4.1781	5.0127	5.3205	6.0363
H8	1.1035	2.0913	2.6401	4.0310	5.0693	1.7917	1.7909		3.0057	2.4172	4.1781	4.5408	5.3205	5.0127	6.0363
H9	2.6118	2.0823	1.1073	2.1702	2.7831	3.6002	2.4172	3.0057		1.7820	3.0663	2.5012	2.5987	3.1492	3.7899
H10	2.6118	2.0823	1.1073	2.1702	2.7831	3.6002	3.0057	2.4172	1.7820		2.5012	3.0663	3.1492	2.5987	3.7899
H11	3.9281	2.5980	2.1377	1.0992	2.1736	4.5188	4.5408	4.1781	3.0663	2.5012		1.7657	3.0922	2.5350	2.5206
H12	3.9281	2.5980	2.1377	1.0992	2.1736	4.5188	4.1781	4.5408	2.5012	3.0663	1.7657		2.5350	3.0922	2.5206
H13	5.0608	4.0958	2.8005	2.1824	1.0990	5.9953	5.0127	5.3205	2.5987	3.1492	3.0922	2.5350		1.7759	1.7740
H14	5.0608	4.0958	2.8005	2.1824	1.0990	5.9953	5.3205	5.0127	3.1492	2.5987	2.5350	3.0922	1.7759		1.7740
H15	5.7918	4.5588	3.4861	2.1803	1.0975	6.5859	6.0363	6.0363	3.7899	3.7899	2.5206	2.5206	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.593	O2	C1	H6	106.979
O2	C1	H7	111.503	O2	C1	H8	111.503
O2	C3	C4	108.264	O2	C3	H9	110.294
O2	C3	H10	110.294	C3	C4	C5	112.183
C3	C4	H11	108.361	C3	C4	H12	108.361
C4	C3	H9	110.424	C4	C3	H10	110.424
C4	C5	H13	111.163	C4	C5	H14	111.163
C4	C5	H15	111.081	C5	C4	H11	110.447
C5	C4	H12	110.447	H6	C1	H7	109.163
H6	C1	H8	109.163	H7	C1	H8	108.481
H9	C3	H10	107.150	H11	C4	H12	106.862
H13	C5	H14	107.797	H13	C5	H15	107.737
H14	C5	H15	107.737

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

using model chemistry: QCISD(T)=FULL/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(T)=FULL/6-31G*

States and conformations

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