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	hartrees
Energy at 0K	-233.494797
Energy at 298.15K
HF Energy	-43.342677
Nuclear repulsion energy	106.633265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3178	3071	49.52
2	A'	3131	3026	66.94
3	A'	3067	2964	33.01
4	A'	3026	2924	49.26
5	A'	3005	2903	97.94
6	A'	2988	2887	63.59
7	A'	1544	1492	2.18
8	A'	1532	1480	6.41
9	A'	1527	1476	6.04
10	A'	1522	1471	1.74
11	A'	1484	1434	0.05
12	A'	1454	1405	11.28
13	A'	1438	1390	14.09
14	A'	1358	1313	5.43
15	A'	1204	1164	11.43
16	A'	1146	1107	12.87
17	A'	1073	1037	88.66
18	A'	1056	1021	14.76
19	A'	921	890	0.72
20	A'	879	849	21.04
21	A'	412	398	1.21
22	A'	389	375	4.30
23	A'	180	174	3.25
24	A"	3145	3039	118.78
25	A"	3116	3011	13.98
26	A"	3096	2991	89.22
27	A"	3051	2948	76.50
28	A"	1530	1478	8.34
29	A"	1509	1458	6.71
30	A"	1329	1284	0.11
31	A"	1273	1230	0.50
32	A"	1187	1147	4.34
33	A"	1139	1101	0.71
34	A"	920	889	1.59
35	A"	786	759	2.63
36	A"	224	216	0.40
37	A"	209	202	5.60
38	A"	100	97	2.19
39	A"	92	89	5.15

Atom	x (Å)	y (Å)	z (Å)
C1	-2.464	0.487	0.000
O2	-1.281	-0.406	0.000
C3	0.000	0.352	0.000
C4	1.163	-0.680	0.000
C5	2.563	0.035	0.000
H6	-3.341	-0.183	0.000
H7	-2.472	1.130	0.909
H8	-2.472	1.130	-0.909
H9	0.043	1.004	0.907
H10	0.043	1.004	-0.907
H11	1.061	-1.327	-0.898
H12	1.061	-1.327	0.898
H13	2.681	0.678	0.901
H14	2.681	0.678	-0.901
H15	3.385	-0.712	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4825	2.4675	3.8101	5.0472	1.1041	1.1134	1.1134	2.7159	2.7159	4.0646	4.0646	5.2269	5.2269	5.9705
O2	1.4825		1.4884	2.4591	3.8691	2.0726	2.1462	2.1462	2.1366	2.1366	2.6715	2.6715	4.2053	4.2053	4.6758
C3	2.4675	1.4884		1.5552	2.5827	3.3839	2.7466	2.7466	1.1179	1.1179	2.1797	2.1797	2.8473	2.8473	3.5484
C4	3.8101	2.4591	1.5552		1.5723	4.5317	4.1616	4.1616	2.2166	2.2166	1.1110	1.1110	2.2272	2.2272	2.2222
C5	5.0472	3.8691	2.5827	1.5723		5.9085	5.2327	5.2327	2.8479	2.8479	2.2176	2.2176	1.1126	1.1126	1.1109
H6	1.1041	2.0726	3.3839	4.5317	5.9085		1.8181	1.8181	3.6998	3.6998	4.6362	4.6362	6.1502	6.1502	6.7471
H7	1.1134	2.1462	2.7466	4.1616	5.2327	1.8181		1.8181	2.5189	3.1053	4.6674	4.3036	5.1736	5.4809	6.2071
H8	1.1134	2.1462	2.7466	4.1616	5.2327	1.8181	1.8181		3.1053	2.5189	4.3036	4.6674	5.4809	5.1736	6.2071
H9	2.7159	2.1366	1.1179	2.2166	2.8479	3.6998	2.5189	3.1053		1.8140	3.1187	2.5436	2.6582	3.2146	3.8646
H10	2.7159	2.1366	1.1179	2.2166	2.8479	3.6998	3.1053	2.5189	1.8140		2.5436	3.1187	3.2146	2.6582	3.8646
H11	4.0646	2.6715	2.1797	1.1110	2.2176	4.6362	4.6674	4.3036	3.1187	2.5436		1.7951	3.1430	2.5777	2.5661
H12	4.0646	2.6715	2.1797	1.1110	2.2176	4.6362	4.3036	4.6674	2.5436	3.1187	1.7951		2.5777	3.1430	2.5661
H13	5.2269	4.2053	2.8473	2.2272	1.1126	6.1502	5.1736	5.4809	2.6582	3.2146	3.1430	2.5777		1.8013	1.7994
H14	5.2269	4.2053	2.8473	2.2272	1.1126	6.1502	5.4809	5.1736	3.2146	2.6582	2.5777	3.1430	1.8013		1.7994
H15	5.9705	4.6758	3.5484	2.2222	1.1109	6.7471	6.2071	6.2071	3.8646	3.8646	2.5661	2.5661	1.7994	1.7994

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	112.309	O2	C1	H6	105.574
O2	C1	H7	110.734	O2	C1	H8	110.734
O2	C3	C4	107.772	O2	C3	H9	109.306
O2	C3	H10	109.306	C3	C4	C5	111.341
C3	C4	H11	108.527	C3	C4	H12	108.527
C4	C3	H9	110.985	C4	C3	H10	110.985
C4	C5	H13	110.940	C4	C5	H14	110.940
C4	C5	H15	110.652	C5	C4	H11	110.288
C5	C4	H12	110.288	H6	C1	H7	110.143
H6	C1	H8	110.143	H7	C1	H8	109.461
H9	C3	H10	108.462	H11	C4	H12	107.770
H13	C5	H14	108.090	H13	C5	H15	108.051
H14	C5	H15	108.051

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

using model chemistry: MP2/CEP-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: MP2/CEP-31G

States and conformations

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