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	hartrees
Energy at 0K	-232.937934
Energy at 298.15K
HF Energy	-232.220992
Nuclear repulsion energy	189.236694

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3189	2982	31.86
2	A'	3170	2964	34.75
3	A'	3106	2905	23.95
4	A'	3085	2885	27.04
5	A'	3045	2847	67.18
6	A'	3020	2824	38.76
7	A'	1573	1471	1.38
8	A'	1545	1445	11.79
9	A'	1540	1440	3.78
10	A'	1526	1427	0.91
11	A'	1525	1426	0.19
12	A'	1483	1387	22.45
13	A'	1453	1359	1.99
14	A'	1372	1283	3.80
15	A'	1280	1197	48.32
16	A'	1214	1135	127.10
17	A'	1159	1084	7.16
18	A'	1089	1018	5.91
19	A'	1023	957	21.54
20	A'	931	871	3.93
21	A'	453	424	0.49
22	A'	419	391	3.39
23	A'	197	184	1.38
24	A"	3165	2960	66.53
25	A"	3142	2939	0.00
26	A"	3098	2897	57.59
27	A"	3053	2855	54.25
28	A"	1527	1429	6.27
29	A"	1516	1417	5.68
30	A"	1341	1254	0.52
31	A"	1302	1218	2.11
32	A"	1235	1155	7.23
33	A"	1204	1126	0.28
34	A"	926	866	1.36
35	A"	787	736	0.32
36	A"	239	223	2.55
37	A"	226	211	1.73
38	A"	105	98	0.46
39	A"	91	85	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-2.300	0.682	0.000
O2	-1.275	-0.280	0.000
C3	0.000	0.319	0.000
C4	1.062	-0.763	0.000
C5	2.470	-0.173	0.000
H6	-3.249	0.150	0.000
H7	-2.249	1.320	0.890
H8	-2.249	1.320	-0.890
H9	0.116	0.959	0.886
H10	0.116	0.959	-0.886
H11	0.916	-1.392	-0.879
H12	0.916	-1.392	0.879
H13	2.635	0.447	0.882
H14	2.635	0.447	-0.882
H15	3.223	-0.961	0.000

	C1	O2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13	H14	H15
C1		1.4059	2.3285	3.6591	4.8461	1.0874	1.0957	1.0957	2.5885	2.5885	3.9267	3.9267	5.0192	5.0192	5.7622
O2	1.4059		1.4090	2.3862	3.7466	2.0199	2.0737	2.0737	2.0633	2.0633	2.6098	2.6098	4.0744	4.0744	4.5493
C3	2.3285	1.4090		1.5160	2.5186	3.2530	2.6176	2.6176	1.0989	1.0989	2.1310	2.1310	2.7822	2.7822	3.4678
C4	3.6591	2.3862	1.5160		1.5268	4.4060	4.0114	4.0114	2.1550	2.1550	1.0910	1.0910	2.1725	2.1725	2.1703
C5	4.8461	3.7466	2.5186	1.5268		5.7277	5.0291	5.0291	2.7580	2.7580	2.1618	2.1618	1.0914	1.0914	1.0895
H6	1.0874	2.0199	3.2530	4.4060	5.7277		1.7769	1.7769	3.5723	3.5723	4.5274	4.5274	5.9572	5.9572	6.5663
H7	1.0957	2.0737	2.6176	4.0114	5.0291	1.7769		1.7793	2.3929	2.9796	4.5280	4.1682	4.9620	5.2689	5.9948
H8	1.0957	2.0737	2.6176	4.0114	5.0291	1.7769	1.7793		2.9796	2.3929	4.1682	4.5280	5.2689	4.9620	5.9948
H9	2.5885	2.0633	1.0989	2.1550	2.7580	3.5723	2.3929	2.9796		1.7715	3.0469	2.4836	2.5705	3.1200	3.7579
H10	2.5885	2.0633	1.0989	2.1550	2.7580	3.5723	2.9796	2.3929	1.7715		2.4836	3.0469	3.1200	2.5705	3.7579
H11	3.9267	2.6098	2.1310	1.0910	2.1618	4.5274	4.5280	4.1682	3.0469	2.4836		1.7587	3.0730	2.5178	2.5062
H12	3.9267	2.6098	2.1310	1.0910	2.1618	4.5274	4.1682	4.5280	2.4836	3.0469	1.7587		2.5178	3.0730	2.5062
H13	5.0192	4.0744	2.7822	2.1725	1.0914	5.9572	4.9620	5.2689	2.5705	3.1200	3.0730	2.5178		1.7649	1.7625
H14	5.0192	4.0744	2.7822	2.1725	1.0914	5.9572	5.2689	4.9620	3.1200	2.5705	2.5178	3.0730	1.7649		1.7625
H15	5.7622	4.5493	3.4678	2.1703	1.0895	6.5663	5.9948	5.9948	3.7579	3.7579	2.5062	2.5062	1.7625	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	C3	111.623	O2	C1	H6	107.538
O2	C1	H7	111.379	O2	C1	H8	111.379
O2	C3	C4	109.271	O2	C3	H9	110.095
O2	C3	H10	110.095	C3	C4	C5	111.732
C3	C4	H11	108.556	C3	C4	H12	108.556
C4	C3	H9	109.970	C4	C3	H10	109.970
C4	C5	H13	111.064	C4	C5	H14	111.064
C4	C5	H15	111.002	C5	C4	H11	110.232
C5	C4	H12	110.232	H6	C1	H7	108.960
H6	C1	H8	108.960	H7	C1	H8	108.570
H9	C3	H10	107.421	H11	C4	H12	107.410
H13	C5	H14	107.908	H13	C5	H15	107.827
H14	C5	H15	107.827

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

using model chemistry: MP3/TZVP

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/TZVP

States and conformations

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