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	hartrees
Energy at 0K	-232.241496
Energy at 298.15K
HF Energy	-232.138171
Nuclear repulsion energy	188.787480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3201	3003	30.30
2	A'	3184	2988	28.87
3	A'	3114	2922	21.70
4	A'	3099	2908	21.63
5	A'	3056	2867	55.05
6	A'	3025	2838	35.11
7	A'	1596	1498	1.92
8	A'	1571	1474	7.64
9	A'	1568	1471	5.33
10	A'	1557	1461	1.96
11	A'	1536	1441	0.29
12	A'	1488	1397	21.58
13	A'	1477	1386	7.04
14	A'	1381	1296	4.29
15	A'	1278	1199	57.63
16	A'	1221	1146	104.39
17	A'	1168	1096	9.87
18	A'	1104	1036	2.74
19	A'	1027	963	21.82
20	A'	942	884	6.50
21	A'	454	426	0.76
22	A'	422	396	3.24
23	A'	199	187	1.70
24	A"	3177	2981	55.25
25	A"	3154	2960	2.88
26	A"	3112	2920	57.12
27	A"	3059	2870	56.03
28	A"	1563	1466	7.34
29	A"	1551	1455	5.52
30	A"	1359	1275	0.05
31	A"	1314	1233	1.50
32	A"	1244	1168	5.69
33	A"	1207	1133	0.55
34	A"	935	877	1.88
35	A"	789	740	1.26
36	A"	248	233	1.94
37	A"	239	224	2.68
38	A"	119	112	1.92
39	A"	105	99	1.80

Atom	x (Å)	y (Å)	z (Å)
C1	-2.321	0.639	0.000
O2	-1.265	-0.296	0.000
C3	0.000	0.335	0.000
C4	1.071	-0.739	0.000
C5	2.479	-0.149	0.000
H6	-3.253	0.071	0.000
H7	-2.291	1.281	0.892
H8	-2.291	1.281	-0.892
H9	0.105	0.982	0.887
H10	0.105	0.982	-0.887
H11	0.922	-1.375	-0.879
H12	0.922	-1.375	0.879
H13	2.647	0.474	0.885
H14	2.647	0.474	-0.885
H15	3.236	-0.939	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4107	2.3413	3.6619	4.8653	1.0912	1.0993	1.0993	2.6059	2.6059	3.9178	3.9178	5.0492	5.0492	5.7770
O2	1.4107		1.4139	2.3781	3.7477	2.0211	2.0819	2.0819	2.0729	2.0729	2.5925	2.5925	4.0842	4.0842	4.5468
C3	2.3413	1.4139		1.5169	2.5264	3.2636	2.6343	2.6343	1.1030	1.1030	2.1323	2.1323	2.7943	2.7943	3.4776
C4	3.6619	2.3781	1.5169		1.5268	4.3992	4.0225	4.0225	2.1639	2.1639	1.0952	1.0952	2.1764	2.1764	2.1739
C5	4.8653	3.7477	2.5264	1.5268		5.7366	5.0596	5.0596	2.7761	2.7761	2.1681	2.1681	1.0950	1.0950	1.0934
H6	1.0912	2.0211	3.2636	4.3992	5.7366		1.7847	1.7847	3.5903	3.5903	4.5047	4.5047	5.9793	5.9793	6.5668
H7	1.0993	2.0819	2.6343	4.0225	5.0596	1.7847		1.7844	2.4143	2.9993	4.5292	4.1684	5.0034	5.3096	6.0224
H8	1.0993	2.0819	2.6343	4.0225	5.0596	1.7847	1.7844		2.9993	2.4143	4.1684	4.5292	5.3096	5.0034	6.0224
H9	2.6059	2.0729	1.1030	2.1639	2.7761	3.5903	2.4143	2.9993		1.7747	3.0564	2.4942	2.5925	3.1403	3.7790
H10	2.6059	2.0729	1.1030	2.1639	2.7761	3.5903	2.9993	2.4143	1.7747		2.4942	3.0564	3.1403	2.5925	3.7790
H11	3.9178	2.5925	2.1323	1.0952	2.1681	4.5047	4.5292	4.1684	3.0564	2.4942		1.7585	3.0828	2.5282	2.5133
H12	3.9178	2.5925	2.1323	1.0952	2.1681	4.5047	4.1684	4.5292	2.4942	3.0564	1.7585		2.5282	3.0828	2.5133
H13	5.0492	4.0842	2.7943	2.1764	1.0950	5.9793	5.0034	5.3096	2.5925	3.1403	3.0828	2.5282		1.7696	1.7679
H14	5.0492	4.0842	2.7943	2.1764	1.0950	5.9793	5.3096	5.0034	3.1403	2.5925	2.5282	3.0828	1.7696		1.7679
H15	5.7770	4.5468	3.4776	2.1739	1.0934	6.5668	6.0224	6.0224	3.7790	3.7790	2.5133	2.5133	1.7679	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.967	O2	C1	H6	107.079
O2	C1	H7	111.480	O2	C1	H8	111.480
O2	C3	C4	108.414	O2	C3	H9	110.278
O2	C3	H10	110.278	C3	C4	C5	112.199
C3	C4	H11	108.352	C3	C4	H12	108.352
C4	C3	H9	110.374	C4	C3	H10	110.374
C4	C5	H13	111.146	C4	C5	H14	111.146
C4	C5	H15	111.043	C5	C4	H11	110.475
C5	C4	H12	110.475	H6	C1	H7	109.125
H6	C1	H8	109.125	H7	C1	H8	108.501
H9	C3	H10	107.127	H11	C4	H12	106.804
H13	C5	H14	107.806	H13	C5	H15	107.770
H14	C5	H15	107.770

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

using model chemistry: MP3=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: MP3=FULL/6-31G*

States and conformations

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