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	hartrees
Energy at 0K	-233.636334
Energy at 298.15K
HF Energy	-232.187627
Nuclear repulsion energy	189.769630

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3011	37.85
2	A'	3217	2989	40.26
3	A'	3158	2934	24.48
4	A'	3137	2915	33.21
5	A'	3101	2881	76.07
6	A'	3079	2861	35.22
7	A'	1617	1502	3.32
8	A'	1592	1480	12.45
9	A'	1589	1476	5.35
10	A'	1574	1463	1.56
11	A'	1569	1458	0.16
12	A'	1524	1416	24.01
13	A'	1501	1395	5.93
14	A'	1411	1311	2.83
15	A'	1317	1224	76.54
16	A'	1258	1169	124.30
17	A'	1190	1106	8.12
18	A'	1118	1039	5.99
19	A'	1056	982	24.53
20	A'	955	887	5.35
21	A'	461	429	0.64
22	A'	430	400	3.36
23	A'	203	188	1.58
24	A"	3215	2987	80.65
25	A"	3192	2965	0.07
26	A"	3152	2929	72.80
27	A"	3112	2891	57.99
28	A"	1582	1470	8.51
29	A"	1574	1462	7.84
30	A"	1393	1294	0.53
31	A"	1346	1250	2.42
32	A"	1268	1178	7.42
33	A"	1239	1152	0.27
34	A"	948	880	2.31
35	A"	797	741	1.04
36	A"	253	235	2.51
37	A"	240	223	2.40
38	A"	119	110	1.46
39	A"	106	98	2.24

Atom	x (Å)	y (Å)	z (Å)
C1	-2.305	0.661	0.000
O2	-1.264	-0.269	0.000
C3	0.000	0.331	0.000
C4	1.058	-0.751	0.000
C5	2.471	-0.181	0.000
H6	-3.238	0.109	0.000
H7	-2.271	1.300	0.886
H8	-2.271	1.300	-0.886
H9	0.113	0.972	0.882
H10	0.113	0.972	-0.882
H11	0.904	-1.382	-0.874
H12	0.904	-1.382	0.874
H13	2.649	0.436	0.879
H14	2.649	0.436	-0.879
H15	3.214	-0.974	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.3957	2.3282	3.6476	4.8493	1.0846	1.0928	1.0928	2.5918	2.5918	3.9030	3.9030	5.0363	5.0363	5.7563
O2	1.3957		1.3993	2.3720	3.7361	2.0100	2.0638	2.0638	2.0524	2.0524	2.5890	2.5890	4.0723	4.0723	4.5337
C3	2.3282	1.3993		1.5141	2.5235	3.2459	2.6230	2.6230	1.0959	1.0959	2.1253	2.1253	2.7933	2.7933	3.4695
C4	3.6476	2.3720	1.5141		1.5237	4.3818	4.0095	4.0095	2.1547	2.1547	1.0889	1.0889	2.1714	2.1714	2.1677
C5	4.8493	3.7361	2.5235	1.5237		5.7166	5.0461	5.0461	2.7693	2.7693	2.1596	2.1596	1.0888	1.0888	1.0873
H6	1.0846	2.0100	3.2459	4.3818	5.7166		1.7716	1.7716	3.5707	3.5707	4.4882	4.4882	5.9617	5.9617	6.5430
H7	1.0928	2.0638	2.6230	4.0095	5.0461	1.7716		1.7726	2.4059	2.9859	4.5132	4.1558	4.9953	5.2981	6.0037
H8	1.0928	2.0638	2.6230	4.0095	5.0461	1.7716	1.7726		2.9859	2.4059	4.1558	4.5132	5.2981	4.9953	6.0037
H9	2.5918	2.0524	1.0959	2.1547	2.7693	3.5707	2.4059	2.9859		1.7644	3.0417	2.4834	2.5926	3.1344	3.7666
H10	2.5918	2.0524	1.0959	2.1547	2.7693	3.5707	2.9859	2.4059	1.7644		2.4834	3.0417	3.1344	2.5926	3.7666
H11	3.9030	2.5890	2.1253	1.0889	2.1596	4.4882	4.5132	4.1558	3.0417	2.4834		1.7482	3.0705	2.5207	2.5040
H12	3.9030	2.5890	2.1253	1.0889	2.1596	4.4882	4.1558	4.5132	2.4834	3.0417	1.7482		2.5207	3.0705	2.5040
H13	5.0363	4.0723	2.7933	2.1714	1.0888	5.9617	4.9953	5.2981	2.5926	3.1344	3.0705	2.5207		1.7585	1.7555
H14	5.0363	4.0723	2.7933	2.1714	1.0888	5.9617	5.2981	4.9953	3.1344	2.5926	2.5207	3.0705	1.7585		1.7555
H15	5.7563	4.5337	3.4695	2.1677	1.0873	6.5430	6.0037	6.0037	3.7666	3.7666	2.5040	2.5040	1.7555	1.7555

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.812	O2	C1	H6	107.609
O2	C1	H7	111.485	O2	C1	H8	111.485
O2	C3	C4	108.941	O2	C3	H9	110.082
O2	C3	H10	110.082	C3	C4	C5	112.340
C3	C4	H11	108.362	C3	C4	H12	108.362
C4	C3	H9	110.254	C4	C3	H10	110.254
C4	C5	H13	111.349	C4	C5	H14	111.349
C4	C5	H15	111.139	C5	C4	H11	110.400
C5	C4	H12	110.400	H6	C1	H7	108.904
H6	C1	H8	108.904	H7	C1	H8	108.395
H9	C3	H10	107.218	H11	C4	H12	106.787
H13	C5	H14	107.707	H13	C5	H15	107.553
H14	C5	H15	107.553

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

using model chemistry: CID/6-311G*

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: CID/6-311G*

States and conformations

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