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	hartrees
Energy at 0K	-233.436025
Energy at 298.15K
HF Energy	-230.853122
Nuclear repulsion energy	184.979721

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3108	3043
2	A'	3099	3034
3	A'	3054	2989
4	A'	3025	2961
5	A'	2975	2912
6	A'	2956	2894
7	A'	1605	1571
8	A'	1588	1554
9	A'	1582	1548
10	A'	1570	1537
11	A'	1517	1485
12	A'	1476	1445
13	A'	1437	1406
14	A'	1370	1341
15	A'	1212	1186
16	A'	1141	1117
17	A'	1087	1064
18	A'	1019	997
19	A'	911	892
20	A'	892	873
21	A'	421	412
22	A'	402	394
23	A'	184	180
24	A"	3107	3041
25	A"	3080	3015
26	A"	3016	2952
27	A"	2986	2922
28	A"	1581	1548
29	A"	1563	1530
30	A"	1359	1330
31	A"	1300	1273
32	A"	1213	1188
33	A"	1167	1142
34	A"	946	926
35	A"	792	775
36	A"	243	238
37	A"	236	231
38	A"	116	113
39	A"	95	93

Atom	x (Å)	y (Å)	z (Å)
C1	-2.420	0.512	0.000
O2	-1.263	-0.396	0.000
C3	0.000	0.361	0.000
C4	1.133	-0.683	0.000
C5	2.533	-0.006	0.000
H6	-3.309	-0.130	0.000
H7	-2.434	1.158	0.895
H8	-2.434	1.158	-0.895
H9	0.072	1.009	0.894
H10	0.072	1.009	-0.894
H11	1.012	-1.319	-0.888
H12	1.012	-1.319	0.888
H13	2.655	0.626	0.892
H14	2.655	0.626	-0.892
H15	3.330	-0.762	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4709	2.4248	3.7487	4.9797	1.0961	1.1042	1.1042	2.6938	2.6938	3.9899	3.9899	5.1542	5.1542	5.8896
O2	1.4709		1.4725	2.4130	3.8155	2.0630	2.1420	2.1420	2.1341	2.1341	2.6105	2.6105	4.1461	4.1461	4.6075
C3	2.4248	1.4725		1.5408	2.5591	3.3449	2.7131	2.7131	1.1065	1.1065	2.1531	2.1531	2.8133	2.8133	3.5144
C4	3.7487	2.4130	1.5408		1.5546	4.4760	4.1127	4.1127	2.1880	2.1880	1.0989	1.0989	2.1967	2.1967	2.1984
C5	4.9797	3.8155	2.5591	1.5546		5.8426	5.1792	5.1792	2.8080	2.8080	2.1966	2.1966	1.1002	1.1002	1.0988
H6	1.0961	2.0630	3.3449	4.4760	5.8426		1.7960	1.7960	3.6775	3.6775	4.5682	4.5682	6.0772	6.0772	6.6687
H7	1.1042	2.1420	2.7131	4.1127	5.1792	1.7960		1.7906	2.5102	3.0829	4.6032	4.2439	5.1167	5.4199	6.1410
H8	1.1042	2.1420	2.7131	4.1127	5.1792	1.7960	1.7906		3.0829	2.5102	4.2439	4.6032	5.4199	5.1167	6.1410
H9	2.6938	2.1341	1.1065	2.1880	2.8080	3.6775	2.5102	3.0829		1.7888	3.0787	2.5105	2.6114	3.1640	3.8146
H10	2.6938	2.1341	1.1065	2.1880	2.8080	3.6775	3.0829	2.5102	1.7888		2.5105	3.0787	3.1640	2.6114	3.8146
H11	3.9899	2.6105	2.1531	1.0989	2.1966	4.5682	4.6032	4.2439	3.0787	2.5105		1.7754	3.1067	2.5464	2.5442
H12	3.9899	2.6105	2.1531	1.0989	2.1966	4.5682	4.2439	4.6032	2.5105	3.0787	1.7754		2.5464	3.1067	2.5442
H13	5.1542	4.1461	2.8133	2.1967	1.1002	6.0772	5.1167	5.4199	2.6114	3.1640	3.1067	2.5464		1.7841	1.7828
H14	5.1542	4.1461	2.8133	2.1967	1.1002	6.0772	5.4199	5.1167	3.1640	2.6114	2.5464	3.1067	1.7841		1.7828
H15	5.8896	4.6075	3.5144	2.1984	1.0988	6.6687	6.1410	6.1410	3.8146	3.8146	2.5442	2.5442	1.7828	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	110.937	O2	C1	H6	106.039
O2	C1	H7	111.781	O2	C1	H8	111.781
O2	C3	C4	106.391	O2	C3	H9	110.888
O2	C3	H10	110.888	C3	C4	C5	111.531
C3	C4	H11	108.138	C3	C4	H12	108.138
C4	C3	H9	110.413	C4	C3	H10	110.413
C4	C5	H13	110.506	C4	C5	H14	110.506
C4	C5	H15	110.723	C5	C4	H11	110.573
C5	C4	H12	110.573	H6	C1	H7	109.419
H6	C1	H8	109.419	H7	C1	H8	108.354
H9	C3	H10	107.872	H11	C4	H12	107.758
H13	C5	H14	108.355	H13	C5	H15	108.335
H14	C5	H15	108.335

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

using model chemistry: MP4=FULL/3-21G

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: MP4=FULL/3-21G

States and conformations

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